Enhancing the thermoelectric efficiency in p-type Mg3Sb2via Mg site co-doping

Minati Tiadi, Manjusha Battabyal, P. K. Jain, Avnee Chauhan, Dillip K. Satapathy and Raghavan Gopalan

Sustainable Energy Fuels, 2021, 5, 4104
DOI: 10.1039/D1SE00656H

Unravelling the potential of a hybrid borocarbonitride biphenylene 2D network for thermoelectric applications: a first principles study

Ajay Kumar, Parbati Senapati and Prakash Parida

Nanoscale, 2025, 17, 4015
DOI: 10.1039/D4NR02754J

Achieving high-performance p-type SmMg2Bi2 thermoelectric materials through band engineering and alloying effects

Udara Saparamadu, Xiaojian Tan, Jifeng Sun, Zhensong Ren, Shaowei Song, David J. Singh, Jing Shuai, Jun Jiang and Zhifeng Ren

J. Mater. Chem. A, 2020, 8, 15760
DOI: 10.1039/C9TA13224D

A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn2N4

Shan Feng, Hangbo Qi, Wenguang Hu, Xiaotao Zu and Haiyan Xiao

J. Mater. Chem. A, 2024, 12, 13474
DOI: 10.1039/D4TA00532E

A multifunctional Mg2Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

Xin Yu, Wenyuan Jin, Jiafei Pang, Jingning Zuo, Xiaoyu Kuang and Cheng Lu

J. Mater. Chem. A, 2024, 12, 1488
DOI: 10.1039/D3TA06260K

Unusual consequences of donor and acceptor doping on the thermoelectric properties of the MgAg0.97Sb0.99 alloy

Y. Liu, D. Z. Zhou, Y. Q. Li, A. J. Hong, J. H. Sui, J. M. Liu and Z. F. Ren

J. Mater. Chem. A, 2018, 6, 2600
DOI: 10.1039/C7TA08657A

Solution-based synthesis and processing of Sn- and Bi-doped Cu3SbSe4nanocrystals, nanomaterials and ring-shaped thermoelectric generators

Yu Liu, Gregorio García, Silvia Ortega, Doris Cadavid, Pablo Palacios, Jinyu Lu, Maria Ibáñez, Lili Xi, Jonathan De Roo, Antonio M. López, Sara Martí-Sánchez, Ignasi Cabezas, María de la Mata, Zhishan Luo, Chaochao Dun, Oleksandr Dobrozhan, David L. Carroll, Wenqing Zhang, José Martins, Maksym V. Kovalenko, Jordi Arbiol, German Noriega, Jiming Song, Perla Wahnón and Andreu Cabot

J. Mater. Chem. A, 2017, 5, 2592
DOI: 10.1039/C6TA08467B

First-principles investigation of CuBiSeCl2: a quaternary halide chalcogenide material for advanced optoelectronic and thermoelectric energy harvesting and conversion technologies

Zihad Hossain, Md. Riad Khan, Sanzida Naznin Mim, Md. Emon Hassan, Mohammad Abdur Rashid and Md. Lokman Ali

Mater. Adv., 2026, 7, 1704
DOI: 10.1039/D5MA01386K

Improved thermoelectric performance of Co-doped β-FeSi2by Ni substitution

Sopheap Sam, Hiroshi Nakatsugawa and Yoichi Okamoto

Mater. Adv., 2023, 4, 2821
DOI: 10.1039/D3MA00153A

First-principles study of strain effect on the thermoelectric properties of LaP and LaAs

Chia-Min Lin, Wei-Chih Chen and Cheng-Chien Chen

Phys. Chem. Chem. Phys., 2021, 23, 18189
DOI: 10.1039/D1CP02871E

Enhanced thermoelectric properties in N-type Mg2Si0.4−xSn0.6Sbx synthesized by alkaline earth metal reduction

Jin Chen, Wenhua Xue, Shan Li, Gengxin Zhang, Gemei Cai and Huaizhou Zhao

RSC Adv., 2019, 9, 4008
DOI: 10.1039/C8RA09936G

Thermal and electrical transport properties of two-dimensional Dirac graphenylene: a first-principles study

Changhong Zhang, Chengyi Hou, Yi Lu, Le Zhao, Haorong Wu, Hongyuan Song, Ju Rong, Lan Yu and Xiaohua Yu

Phys. Chem. Chem. Phys., 2023, 25, 31301
DOI: 10.1039/D3CP04512A

High thermoelectric performance of topological half-Heusler compound LaPtBi achieved by hydrostatic pressure

Suiting Ning, Shan Huang, Ziye Zhang, Renqi Zhang, Ning Qi and Zhiquan Chen

Phys. Chem. Chem. Phys., 2020, 22, 14621
DOI: 10.1039/D0CP01442G

Recent advances in inorganic material thermoelectrics

Pan Ren, Yamei Liu, Jian He, Tu Lv, Junling Gao and Guiying Xu

Inorg. Chem. Front., 2018, 5, 2380
DOI: 10.1039/C8QI00366A

Topological electronic structure of YbMg2Bi2 and CaMg2Bi2

Asish K. Kundu, Tufan Roy, Santanu Pakhira, Ze-Bin Wu, Masahito Tsujikawa, Masafumi Shirai, D. C. Johnston, Abhay N. Pasupathy and Tonica Valla

npj Quantum Mater., 2022, 7
DOI: 10.1038/s41535-022-00474-2

Optimization of Co additive amount to improve thermoelectric properties of β-FeSi2

Sopheap Sam, Hiroshi Nakatsugawa and Yoichi Okamoto

Jpn. J. Appl. Phys., 2022, 61, 111002
DOI: 10.35848/1347-4065/ac96b7

Thermoelectric properties of Rashba compounds KSnX (X = Sb, Bi)

Niharendu Barman, Md. Matin, Arabinda Barman and Prabir Kumar Haldar

Journal of Applied Physics, 2022, 132
DOI: 10.1063/5.0101083

Machine Learning and First-Principle Predictions of Materials with Low Lattice Thermal Conductivity

Chia-Min Lin, Abishek Khatri, Da Yan and Cheng-Chien Chen

Materials, 2024, 17, 5372
DOI: 10.3390/ma17215372

Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X2FeNiSn2 ( X=Ta,Nb,V )

Enes Ibrahim Duden, Tuğbey Kocabaş, Tanju Gürel, Servet Turan and Cem Sevik

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.235204

Optoelectronic and thermoelectric properties of Sb2S3 under hydrostatic pressure for energy conversion

Maliheh Azadparvar, H. A. Rahnamaye Aliabad and Evren G. Özdemir

AIP Advances, 2023, 13
DOI: 10.1063/5.0151650

Investigation of phase fraction in α-Fe2Si5, ε-FeSi, and β-FeSi2 thermoelectric materials doped with Co and Ni

Sopheap Sam, Kosuke Yamazaki and Hiroshi Nakatsugawa

Solid State Communications, 2023, 371, 115287
DOI: 10.1016/j.ssc.2023.115287

Investigation of structural, electronic, mechanical, and thermoelectric properties of the defect chalcopyrite semiconductor ZnIn2Se4 from density functional theory

Abhipsa Mohanty, Aiswarya Priyambada and Priyadarshini Parida

Materialia, 2024, 34, 102095
DOI: 10.1016/j.mtla.2024.102095

Enhancement of the thermoelectric performance of n−type Bi2O2Se by Ce4+ doping

H.Y. Hong, D.H. Kim, S.O. Won and K. Park

Journal of Materials Research and Technology, 2021, 15, 4161
DOI: 10.1016/j.jmrt.2021.10.002

Breaking through the Optimization Limits of Power Factor via Pressure-Decoupled Seebeck Coefficient and Electrical Conductivity

Dianzhen 殿振 Wang 王, Muhammad Faizan, Jinming 金铭 Zhu 朱, Wanting 婉婷 Quan 全, Yanli 延丽 Chen 陈, Qiang 强 Zhou 周, Kuo 括 Bao 包, Yan 岩 Li 李, Qiang 强 Tao 陶, Lijun 立军 Zhang 张, Tian 田 Cui 崔 and Pinwen 品文 Zhu 朱

Chinese Phys. Lett., 2025, 42, 066401
DOI: 10.1088/0256-307X/42/6/066401

First principle examination of two dimensional rare-earth metal germanide halides Y2GeX2 (X = Cl, Br, I) for thermoelectric applications

Nishi Mehak, Bindu Rani, Aadil Fayaz Wani, Shakeel Ahmad Khandy, Ajay Singh Verma, Atif Mossad Ali, M.A. Sayed, Shobhna Dhiman and Kulwinder Kaur

Materials Science in Semiconductor Processing, 2024, 171, 107995
DOI: 10.1016/j.mssp.2023.107995

Comparison of ultra-low lattice thermal conductivity of the full-Heusler compound Li2Rb(Cs)Bi after considering strong quartic anharmonicity

Qian Guo, Yinchang Zhao, Yuming Sun, Jun Ni and Zhenhong Dai

Journal of Applied Physics, 2024, 136
DOI: 10.1063/5.0219749

Band convergence boosted high thermoelectric performance of Zintl compound Mg3Sb2 achieved by biaxial strains

Suiting Ning, Shan Huang, Ziye Zhang, Ning Qi, Man Jiang, Zhiquan Chen and Xinfeng Tang

Journal of Materiomics, 2022, 8, 1086
DOI: 10.1016/j.jmat.2022.02.001

Microstructure change and thermal conductivity reduction in p-type Bi–Sb–Te thermoelectric materials using a metal fatty acid as process control agent

Jeongin Jang, Bo-Kun Koo, Min-Soo Kim and Ji Eun Lee

Applied Surface Science, 2023, 611, 155643
DOI: 10.1016/j.apsusc.2022.155643

Highly improved thermoelectric performance of BiCuTeO achieved by decreasing the oxygen content

H.-C. Chang, T.-H. Chen, R. Sankar, Y.-J. Yang, L.-C. Chen and K.-H. Chen

Materials Today Physics, 2020, 15, 100248
DOI: 10.1016/j.mtphys.2020.100248

A Flexible and Infrared-Transparent Bi2Te3-Carbon Nanotube Thermoelectric Hybrid for both Active and Passive Cooling

Ying Li, Yang Zhao, Jixiang Qiao, Song Jiang, Jianhang Qiu, Jun Tan, Lili Zhang, Zhigang Gai, Kaiping Tai and Chang Liu

ACS Appl. Electron. Mater., 2020, 2, 3008
DOI: 10.1021/acsaelm.0c00617

First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP

F. Parvin, M.A. Hossain, I. Ahmed, K. Akter and A.K.M.A. Islam

Results in Physics, 2021, 23, 104068
DOI: 10.1016/j.rinp.2021.104068

Enhanced thermoelectric performance of nanostructured manganese telluride via antimony doping

P.R. Sreeram, V. Ganesan, Senoy Thomas and M.R. Anantharaman

Journal of Alloys and Compounds, 2020, 836, 155374
DOI: 10.1016/j.jallcom.2020.155374

Unravelling the thermoelectric properties and suppression of bipolar effect under strain engineering for the asymmetric Janus SnSSe and PbSSe monolayers

Shulin Bai, Shuwei Tang, Mengxiu Wu, Dongming Luo, Jingyi Zhang, Da Wan and Shaobin Yang

Applied Surface Science, 2022, 599, 153962
DOI: 10.1016/j.apsusc.2022.153962

Enhanced thermoelectric properties in dual cation doped CuCrO2 nanocrystals mediated by magnon-carrier drag

P.K. Jamshina Sanam, Midhun Shah and P.P. Pradyumnan

Materials Research Bulletin, 2023, 164, 112244
DOI: 10.1016/j.materresbull.2023.112244

Studies on the thickness and temperature dependent thermoelectric properties of SnS nanofilms

Liqi CHEN, Ziyang WANG, Donghao LI, Jingye WANG, Ning ZHAO, Jun ZHOU, Jie ZHU and Dawei TANG

Acta Phys. Sin., 2026, 75, 0
DOI: 10.7498/aps.75.20251794

Analysis of thermoelectric transport properties of Sb2Te3 polycrystalline alloys with in situ formation of CoSb0.5Te1.5-based microinclusions via effective medium theory

BeomSoo Kim, Gyujin Chang, Seungchan Seon, Gwan Hyeong Lee, Jaewoo Park, Chanwoo Ju and Sang-il Kim

J. Korean Ceram. Soc., 2025
DOI: 10.1007/s43207-025-00555-5

Tailoring microstructure and transport properties of bismuth sulfide via microwave-assisted synthesis for enhanced thermoelectric performance

Weng Pin Wong, George Elsa, Muhammad Norhaffis Mustafa, Ong Gerard, Yee Seng Tan, Rashmi Walvekar, Arshid Numan and Mohammad Khalid

Journal of Physics and Chemistry of Solids, 2026, 211, 113450
DOI: 10.1016/j.jpcs.2025.113450

Thermoelectric properties of extrinsic phase mixing in chalcogenide bulk nanocomposites

Pooja Rawat, Min Ho Lee, Anil Kumar, Saurabh Thoravat and Jong Soo Rhyee

Current Applied Physics, 2024, 60, 15
DOI: 10.1016/j.cap.2024.01.007

Realizing high thermoelectric properties of SnTe via synergistic band engineering and structure engineering

Raza Moshwan, Wei-Di Liu, Xiao-Lei Shi, Yun-Peng Wang, Jin Zou and Zhi-Gang Chen

Nano Energy, 2019, 65, 104056
DOI: 10.1016/j.nanoen.2019.104056

Decoupling phonon and carrier scattering at carbon nanotube/Bi2Te3 interfaces for improved thermoelectric performance

Yang Zhao, Ying Li, Jixiang Qiao, Song Jiang, Pengyan Mao, Jianhang Qiu, Siqing Kang, Jun Tan, Kaiping Tai and Chang Liu

Carbon, 2020, 170, 191
DOI: 10.1016/j.carbon.2020.08.024

Synergetic Enhancement of Thermoelectric Performance by Selective Charge Anderson Localization–Delocalization Transition in n-Type Bi-Doped PbTe/Ag2Te Nanocomposite

Min Ho Lee, Jae Hyun Yun, Gareoung Kim, Ji Eun Lee, Su-Dong Park, Heiko Reith, Gabi Schierning, Konelius Nielsch, Wonhee Ko, An-Ping Li and Jong-Soo Rhyee

ACS Nano, 2019, 13, 3806
DOI: 10.1021/acsnano.8b08579

Insight into phase stability and thermoelectric properties of semiconducting iron silicides with manganese substitution: β-Fe1−Mn Si2 (0≤x≤0.05)

Sopheap Sam, Umar Farooq, Rio Oshita and Hiroshi Nakatsugawa

Journal of Physics and Chemistry of Solids, 2024, 194, 112224
DOI: 10.1016/j.jpcs.2024.112224

Double half-Heusler alloys X2Ni2InSb ( X = Zr , Hf ) with promising thermoelectric performance: The role of varying structural phases

Bhawna Sahni and Aftab Alam

Phys. Rev. Applied, 2024, 22
DOI: 10.1103/PhysRevApplied.22.034034

Enhanced thermoelectric performance of BiCuTeO by excess Bi additions

Hui-Ching Chang, Hao-Jen You, Raman Sankar, Ying-Jay Yang, Li-Chyong Chen and Kuei-Hsien Chen

Ceramics International, 2019, 45, 9254
DOI: 10.1016/j.ceramint.2019.02.003

Topological phase and thermoelectric properties of bialkali bismuthide compounds (Na, K)2RbBi from first-principles

Shahram Yalameha, Zahra Nourbakhsh and Daryoosh Vashaee

J. Phys.: Condens. Matter, 2022, 34, 105702
DOI: 10.1088/1361-648X/ac431d

Interface-driven phonon scattering and carrier dynamics in asymmetric GeS/GeSe van der Waals heterostructure

Shuwei Tang, Yilong Xiao, Mengxiu Wu, Pengfei Zhang, Peng Ai, Da Wan, Song Pei, Zhiwei Zhang and Shulin Bai

Applied Physics Letters, 2025, 127
DOI: 10.1063/5.0290989

First-principles research on the thermoelectric properties of NbCoGe based on the scattering mechanisms

Yunji Shi, Rundong Wan, Zhengfu Zhang, Ying Lei and Guocai Tian

Philosophical Magazine, 2023, 103, 1396
DOI: 10.1080/14786435.2023.2203525

High thermoelectric performance in metastable phase of silicon: A first-principles study

Yongchao Rao, C. Y. Zhao and Shenghong Ju

Applied Physics Letters, 2022, 120
DOI: 10.1063/5.0087730

Thermoelectric properties of sputter deposited Bi2Te3–PbTe multilayer thin films

Ahmed Nazeer Rawther, Umasankar Rout, Prem Kumar D. S, Ramarajan Ramanathan and Ramesh Chandra Mallik

Physica B: Condensed Matter, 2024, 673, 415467
DOI: 10.1016/j.physb.2023.415467

Role of lattice thermal conductivity in thermoelectric properties of chalcopyrite-type antimonides XSiSb2 (X = Mg, Be): A DFT insight

Prakash Govindaraj, Kowsalya Murugan and Kathirvel Venugopal

Materials Chemistry and Physics, 2023, 295, 127190
DOI: 10.1016/j.matchemphys.2022.127190

Tuning the Radius Ratio to Enhance Thermoelectric Properties in the Zintl Compounds AM2Sb2 (A = Ba, Sr; M = Zn, Cd)

Jiwon Jeong, Daewon Shim, Philip Yox, Myung-Ho Choi, Kang Min Ok, Kirill Kovnir, Gordon J. Miller and Tae-Soo You

Chem. Mater., 2023, 35, 3985
DOI: 10.1021/acs.chemmater.3c00244

Bonding hierarchy and coordination interaction leading to high thermoelectricity in wide bandgap TlAgI2

Xiaoying Wang, Mengyang Li, Minxuan Feng, Xuejie Li, Yuzhou Hao, Wen Shi, Jiangang He, Xiangdong Ding and Zhibin Gao

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.094601

Cellulose Fiber-Based Hierarchical Porous Bismuth Telluride for High-Performance Flexible and Tailorable Thermoelectrics

Qun Jin, Wenbo Shi, Yang Zhao, Jixiang Qiao, Jianhang Qiu, Chao Sun, Hao Lei, Kaiping Tai and Xin Jiang

ACS Appl. Mater. Interfaces, 2018, 10, 1743
DOI: 10.1021/acsami.7b16356

Assessment of the Contribution of Minority Carriers to the Thermo-electromotive Force of Thermoelectric Generators in the Case Where the Electrical Conductivity of the Majority Carriers Remains Very Large Compared to that of the Minority Carriers

André Siewe Kamegni and Igor Lashkevych

J. Electron. Mater., 2024, 53, 6751
DOI: 10.1007/s11664-024-11366-5

Unveiling the origins of low lattice thermal conductivity in 122-phase Zintl compounds

K. Guo, T. Weng, Y. Jiang, Y. Zhu, H. Li, S. Yuan, J. Yang, J. Zhang, J. Luo, Y. Grin and J.-T. Zhao

Materials Today Physics, 2021, 21, 100480
DOI: 10.1016/j.mtphys.2021.100480

High Thermoelectric Performance of CaMg2Bi2 Enabled by Dynamic Doping and Orbital Alignment

Muchun Guo, Wenya Zhai, Jingyu Li, Jianbo Zhu, Fengkai Guo, Zihang Liu, Ming Liu, Yuke Zhu, Xingyan Dong, Yongsheng Zhang, Qian Zhang, Wei Cai and Jiehe Sui

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202200407

Lorenz number and electronic thermoelectric figure of Merit: Thermodynamics and direct DFT calculations

Yi Wang, Jorge Paz Soldan Palma, Shun-Li Shang, Long-Qing Chen and Zi-Kui Liu

Computational Materials Science, 2025, 249, 113647
DOI: 10.1016/j.commatsci.2024.113647

First-principles study of anisotropic thermoelectric properties of hexagonal KBaBi

Niharendu Barman, Arabinda Barman and Prabir Kumar Haldar

Journal of Solid State Chemistry, 2021, 296, 121961
DOI: 10.1016/j.jssc.2021.121961

Electronic structure, thermodynamics, and thermoelectric properties of Y Al1−N semiconductor alloys for new promising optoelectronics and energy conversion: Ab Initio study

Oumkeltoum Mezilet, Abdenacer Assali, Salim Benaissa, Said Meskine, Abdelkader Boukortt and Loubna Chaabane

Materials Science in Semiconductor Processing, 2023, 163, 107571
DOI: 10.1016/j.mssp.2023.107571

Influence of Disorder in High-Entropy Alloys on Thermoelectric Properties and Phase Stability

Ming Xia, Marie-Christine Record and Pascal Boulet

J. Phys. Chem. C, 2024, 128, 12010
DOI: 10.1021/acs.jpcc.4c02309

Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg2Bi2

Jifeng Sun, Jing Shuai, Zhifeng Ren and David J. Singh

Materials Today Physics, 2017, 2, 40
DOI: 10.1016/j.mtphys.2017.07.002

Structure relations with transport properties in p-type thermoelectric materials: Iron silicides

Sopheap Sam, Umar Farooq, Mizuki Namba, Kosuke Yamazaki and Hiroshi Nakatsugawa

Journal of Alloys and Compounds, 2024, 989, 174367
DOI: 10.1016/j.jallcom.2024.174367

Machine Learning for Predicting Ultralow Thermal Conductivity and High ZT in Complex Thermoelectric Materials

Yuzhou Hao, Yuting Zuo, Jiongzhi Zheng, Wenjie Hou, Hong Gu, Xiaoying Wang, Xuejie Li, Jun Sun, Xiangdong Ding and Zhibin Gao

ACS Appl. Mater. Interfaces, 2024, 16, 47866
DOI: 10.1021/acsami.4c09043

Optical phonon mode assisted thermal conductivity in p-type ZrIrSb half-Heusler alloy: a combined experimental and computational study

Kavita Yadav, Saurabh Singh, Tsunehiro Takeuchi and K Mukherjee

J. Phys. D: Appl. Phys., 2021, 54, 495303
DOI: 10.1088/1361-6463/ac1dd8

Influence of biaxial and isotropic strain on the thermoelectric performance of PbSnTeSe high-entropy alloy: A density-functional theory study

Ming Xia, Pascal Boulet and Marie-Christine Record

Materials Today Physics, 2024, 49, 101590
DOI: 10.1016/j.mtphys.2024.101590

Strategies to improve the thermoelectric performance of iron silicide-based materials

Sopheap Sam, Sreypich Say, Kosuke Yamazaki and Hiroshi Nakatsugawa

Science and Technology of Advanced Materials, 2025, 26
DOI: 10.1080/14686996.2025.2585555

Thermoelectric performance of SnTe nano-films depending on thickness, doping concentration and temperature

Jie Zhu, Xuanhui Fan, Kewen Zhang, Jing Zhou and Dawei Tang

Materials Research Letters, 2024, 12, 140
DOI: 10.1080/21663831.2024.2307372

Review on texturization effects in thermoelectric oxides

Rishi Prasad and Shekhar D. Bhame

Mater Renew Sustain Energy, 2020, 9
DOI: 10.1007/s40243-019-0163-y

PANI coupled hierarchical Bi2S3 nanoflowers based hybrid nanocomposite for enhanced thermoelectric performance

Surbhi Sharma, Huidrom Hemojit Singh, Sunil Kumar and Neeraj Khare

Nanotechnology, 2021, 32, 335705
DOI: 10.1088/1361-6528/abeeb7

High-Temperature Thermoelectric Monolayer Bi2TeSe2 with High Power Factor and Ultralow Thermal Conductivity

Ning Wang, Chen Shen, Zhehao Sun, Haiyan Xiao, Hongbin Zhang, Zongyou Yin and Liang Qiao

ACS Appl. Energy Mater., 2022, 5, 2564
DOI: 10.1021/acsaem.1c04109

Microstructure, optical and electrical characterizations of Bi-incorporated Sb2Te3 thermoelectric compound synthesized by mechanical alloying: A comparative study with undoped Sb2Te3

Shrabani Paul and Swapan Kumar Pradhan

Materials Today: Proceedings, 2022, 66, 3269
DOI: 10.1016/j.matpr.2022.06.317

Thermoelectric Properties of Doped-Cu3SbSe4 Compounds: A First-Principles Insight

Gregorio García, Pablo Palacios, Andreu Cabot and Perla Wahnón

Inorg. Chem., 2018, 57, 7321
DOI: 10.1021/acs.inorgchem.8b00980

Mg-Defect Compensation to Realize High Performance at Room Temperature in Mg3Bi2-Based Thermoelectric Single Crystals

Shun Zhou, Yan-Ru Yin, Yu Tian, Xiao-Cun Liu, Qian Liu, Bo Li and Sheng-Qing Xia

ACS Appl. Mater. Interfaces, 2024, 16, 28886
DOI: 10.1021/acsami.4c05443

Enhanced Thermoelectric Properties of FeSe2 Alloys by Lattice Thermal Conductivity Reduction by Cl Doping

BeomSoo Kim, Hyungyu Cho, Okmin Park, Seungchan Seon and Sang-il Kim

Electron. Mater. Lett., 2025, 21, 79
DOI: 10.1007/s13391-024-00527-7

Epitaxial growth and thermoelectric properties of Mg3Bi2 thin films deposited by magnetron sputtering

Grzegorz Sadowski, Yongbin Zhu, Rui Shu, Tao Feng, Arnaud le Febvrier, Denis Music, Weishu Liu and Per Eklund

Applied Physics Letters, 2022, 120
DOI: 10.1063/5.0074419

Enhanced thermoelectric properties of Sb2Te3-graphene nanocomposite

Sunil Kumar, Mohd Faraz and Neeraj Khare

Mater. Res. Express, 2019, 6, 085079
DOI: 10.1088/2053-1591/ab1d1f

First-principles study the elastic constant, electronic structure and thermoelectric properties of Zr1−xHfxNiPb (x = 0, 0.25, 0.5, 0.75, 1)

Dongyang Wang and Guangtao Wang

Physics Letters A, 2017, 381, 801
DOI: 10.1016/j.physleta.2016.10.039

Computational screening of NaSbSe2 ternary chalcogenide for photovoltaic and thermoelectric applications

M.N.H. Liton, A.K.M. Farid Ul Islam, M.S.I. Sarker, M.M. Rahman and M.K.R. Khan

Materials Science in Semiconductor Processing, 2025, 198, 109801
DOI: 10.1016/j.mssp.2025.109801

Ab Initio Electronic and Thermoelectric Calculations of Atomically Thick Nanofilms

Rajnarayan De and Swarupananda Pradhan

Physica Status Solidi (b), 2025, 262
DOI: 10.1002/pssb.202400537

Research Progress on Transport Mechanisms of Materials with Intrinsically High Thermoelectric Performance

Xuhao Song, Yinchang Zhao and Zhenhong Dai

Adv Quantum Tech, 2024, 7
DOI: 10.1002/qute.202400020

Microstructure evolution and thermoelectric behaviour of directionally solidified Bi2Te3 based multiphase thermoelectric

Gemechis Megersa Jigi, Varinder Pal, Bifa Shimelis Haile, P.R. Sreeram, Dattatreya Pati, Solomon Demiss Negedu, Manas Paliwal, Femi Emmanuel Olu and Chandra Sekhar Tiwary

Journal of Alloys and Compounds, 2025, 1010, 177935
DOI: 10.1016/j.jallcom.2024.177935

Magnon-bipolar carrier drag thermopower in antiferromagnetic/ferromagnetic semiconductors: Theoretical formulation and experimental evidence

Md Mobarak Hossain Polash and Daryoosh Vashaee

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.045202

Discovery of multi-anion antiperovskites X6NFSn2 (X = Ca, Sr) as promising thermoelectric materials by computational screening

Dan Han, Bonan Zhu, Zenghua Cai, Kieran B. Spooner, Stefan S. Rudel, Wolfgang Schnick, Thomas Bein, David O. Scanlon and Hubert Ebert

Matter, 2024, 7, 158
DOI: 10.1016/j.matt.2023.10.022

Electronic phase engineering induced thermoelectric enhancement in manganites

Ping Jia, Yinlong Wang, Zhibo Yan, Jijun Gong, Lin Lin, Feng Gao and J.-M. Liu

Journal of Applied Physics, 2018, 124
DOI: 10.1063/1.5026868

Stability and thermoelectric properties of the MgO monolayers under tensile and compressive strain

M. Yeganeh and F. Kafi

Physica E: Low-dimensional Systems and Nanostructures, 2020, 123, 114176
DOI: 10.1016/j.physe.2020.114176

Compositional Gradient Layered Microstructure Control for Reducing Lattice Thermal Conductivity of Mg₂(Si,Sn) Thermoelectric Alloys

Feifan Zhang, Yaw Wang Chai, Yixun Wang, Yonghoon Lee and Yoshisato Kimura

Mater. Trans., 2026, 67, 842
DOI: 10.2320/matertrans.MT-M2025145

Synergistic Effect of Phonon Localization and Band Convergence in a WSe2–WTe2 Superlattice Leads to High Thermoelectric Performance

Tanu Choudhary, Jipin Peter and Raju K. Biswas

ACS Appl. Energy Mater., 2024, 7, 5149
DOI: 10.1021/acsaem.4c00497

The Abnormally Excellent Figure of Merit of 14,14,18-Graphyne at Room Temperature: A Study on the Thermoelectric Characteristic of Graphyne

Pengfei Qi, Ke Liu, Shipeng Bi, Zheng Chang, Kunpeng Yuan, Yufei Gao, Xiaoliang Zhang, Yuhang Jing and Dawei Tang

ACS Appl. Energy Mater., 2022, 5, 6363
DOI: 10.1021/acsaem.2c00742

Evaluation of the thermoelectric properties of a nanoscale device in the presence of an external electric field: Tight binding model

Mojtaba Ashhadi

Materials Science in Semiconductor Processing, 2022, 151, 106996
DOI: 10.1016/j.mssp.2022.106996

A Review on Fundamentals, Design and Optimization to High ZT of Thermoelectric Materials for Application to Thermoelectric Technology

Ashish Kumar, Sahiba Bano, Bal Govind, A. Bhardwaj, Komal Bhatt and D. K. Misra

J. Electron. Mater., 2021, 50, 6037
DOI: 10.1007/s11664-021-09153-7

Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material

Da Wan, Shuwei Tang, Shulin Bai, Xiaodong Li, Peng Ai, Wanrong Guo and Tuo Zheng

Journal of Energy Chemistry, 2025, 100, 259
DOI: 10.1016/j.jechem.2024.08.035

GaInX3 (X = S, Se, Te): Ultra-low thermal conductivity and excellent thermoelectric performance

Zhi-Fu 志福 Duan 段, Chang-Hao 长浩 Ding 丁, Zhong-Ke 中科 Ding 丁, Wei-Hua 威华 Xiao 肖, Fang 芳 Xie 谢, Nan-Nan 南南 Luo 罗, Jiang 犟 Zeng 曾, Li-Ming 黎明 Tang 唐 and Ke-Qiu 克求 Chen 陈

Chinese Phys. B, 2024, 33, 087302
DOI: 10.1088/1674-1056/ad47e3

Golden ratio of the r+/r- for the structure-selectivity in the thermoelectric BaZn2-Cd Sb2 system

Jiwon Jeong, Daewon Shim, Myung-Ho Choi, Zhao Yunxiu, Dong-Hyun Kim, Kang Min Ok and Tae-Soo You

Journal of Alloys and Compounds, 2024, 1002, 175272
DOI: 10.1016/j.jallcom.2024.175272

Complex multi-directional modulated structures induced by coherent gamma-Sb2O3 secondary phase particle in the P-type (Bi,Sb)2Te3 alloy

Qichen Wang, Jie Ren, Fuzhou Han, Wenbin Guo, Yi Cao, Geping Li, Jianan Hu, Zhuo Zhang, Songbin Li, Songquan Wu and Ali Muhammad

Journal of Alloys and Compounds, 2026, 1055, 186528
DOI: 10.1016/j.jallcom.2026.186528

Optimization of thermoelectric performance in Sm-substituted SrSi₂ via carrier transport and lattice engineering

Vikrant Trivedi, Naohito Tsujii and Takao Mori

Science and Technology of Advanced Materials, 2025, 26
DOI: 10.1080/14686996.2025.2551486

A Review on Doped/Composite Bismuth Chalcogenide Compounds for Thermoelectric Device Applications: Various Synthesis Techniques and Challenges

Ganesh Shridhar Hegde and A. N. Prabhu

J. Electron. Mater., 2022, 51, 2014
DOI: 10.1007/s11664-022-09513-x

Thermoelectric and Transport Properties of FeV1−xTixSb Half-Heusler System Synthesized by Controlled Mechanical Alloying Process

Rahidul Hasan and Soon-Chul Ur

Electron. Mater. Lett., 2018, 14, 725
DOI: 10.1007/s13391-018-0088-0

Thermal conductivity and enhanced thermoelectric performance of SnTe bilayer

Abhiyan Pandit, Raad Haleoot and Bothina Hamad

J Mater Sci, 2021, 56, 10424
DOI: 10.1007/s10853-021-05926-x

Enhanced thermoelectric properties of Zintl compound KCaBi by tensile strain: A first-principles study

Junhui Xiang, Tingting Zhang, Suiting Ning, Man Jiang, Ning Qi and Zhiquan Chen

Physica B: Condensed Matter, 2025, 713, 417338
DOI: 10.1016/j.physb.2025.417338

Unconventional lattice thermal transport and high thermoelectric performance in eight alkali-metal half-Heusler compounds AMgX ( A=Li , Na, K, Rb; X=As , Sb, Bi)

Longchao Lv, Yinchang Zhao, Jun Ni and Zhenhong Dai

Phys. Rev. B, 2025, 112
DOI: 10.1103/b2m3-vhpk

Enhanced thermoelectric performance of P-type CaMg2Bi1.98 and optimized CaAl2Si2-type Zintl phase module with equal cross-section area

Muchun Guo, Jianbo Zhu, Fengkai Guo, Qian Zhang, Wei Cai and Jiehe Sui

Materials Today Physics, 2020, 15, 100270
DOI: 10.1016/j.mtphys.2020.100270

Thermoelectric power factor of MnSb2X4 (X = S, Se) spinel chalcogenides – A DFT study

Prakash Govindaraj, Kowsalya Murugan and Kathirvel Venugopal

Computational Materials Science, 2022, 215, 111758
DOI: 10.1016/j.commatsci.2022.111758

Effect of Ni Substitution on Thermoelectric Properties of Bulk β-Fe1−xNixSi2 (0 ≤ x ≤ 0.03)

Sopheap Sam, Soma Odagawa, Hiroshi Nakatsugawa and Yoichi Okamoto

Materials, 2023, 16, 927
DOI: 10.3390/ma16030927

Study of high-temperature electrical conductivity and thermoelectric performance in Mg2−δSi0.35−xSn0.65Gex (δ = 0–0.04 and x = 0, 0.05) intermetallic alloys

Sushmitha P. Rao, Pritam Sarkar, Ajay Singh, R. N. Bhowmik and Vijaylakshmi Dayal

J Mater Sci: Mater Electron, 2022, 33, 17842
DOI: 10.1007/s10854-022-08648-1

Strong quartic anharmonicity, ultralow thermal conductivity, high band degeneracy and good thermoelectric performance in Na2TlSb

Tongcai Yue, Yinchang Zhao, Jun Ni, Sheng Meng and Zhenhong Dai

npj Comput Mater, 2023, 9
DOI: 10.1038/s41524-023-00970-4

Microstructure correlated optical, electrical, mechanical properties and photodegradation activities of mechanically alloyed nanocrystalline Bi1.5Sb0.5Te3 as a thermoelectric material and efficient photocatalyst

Shrabani Paul, Moumita Mondal, Tuli Chatterjee, Forkan E Aman and Swapan Kumar Pradhan

Journal of Alloys and Compounds, 2023, 967, 171717
DOI: 10.1016/j.jallcom.2023.171717

Generalised optical printing of photocurable metal chalcogenides

Seongheon Baek, Hyeong Woo Ban, Sanggyun Jeong, Seung Hwae Heo, Da Hwi Gu, Wooyong Choi, Seungjun Choo, Yae Eun Park, Jisu Yoo, Moon Kee Choi, Jiseok Lee and Jae Sung Son

Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-33040-2

Enhancing the Seebeck Coefficient and Power Factor of PEDOT:PSS Thermoelectric Films through MXene Incorporation and Post-Treatment

Yabo Xu, Jingshuang Ma, Zhao Nan, Yanfang Wang, Yaowei Han, Hua Wang, Bo Zhao and Lu Jia

ACS Appl. Polym. Mater., 2025, 7, 12356
DOI: 10.1021/acsapm.5c02162

Low lattice thermal conductivity of CsMgBi with layered structure

Yufeng Liang, Yinchang Zhao, Jun Ni and Zhenhong Dai

Materials Today Communications, 2024, 40, 110186
DOI: 10.1016/j.mtcomm.2024.110186

Computationally Modelling the Use of Nanotechnology to Enhance the Performance of Thermoelectric Materials

Peter Spriggs and Qing Wang

Energies, 2020, 13, 5096
DOI: 10.3390/en13195096

Semi-hydrogenated SiX (X = B, Ga) monolayers: Towards high-performance electronic, thermoelectric, and optoelectronic devices

K. Nahhar, C. Kasbaoui, L.B. Drissi and I. Serifi

Physica B: Condensed Matter, 2025, 718, 417936
DOI: 10.1016/j.physb.2025.417936

Method for Predicting Thermoelectric Module Efficiency Using MATLAB/Simulink

Nayoung Lee, Sungwook Ye, Rahman Jamil Ur, Jang-Yeul Tak, Jung Young Cho, Won Seon Seo, Weon Ho Shin, Walter Commerell, Woo Hyun Nam and Jong Wook Roh

Korean J. Met. Mater., 2021, 59, 829
DOI: 10.3365/KJMM.2021.59.11.829

Study of Bi2CaX2 (X=Mg and Mn) compounds: A first-principle approach

A. Jabar, Y. Selmani, L. Bahmad and A. Benyoussef

Computational Condensed Matter, 2023, 34, e00770
DOI: 10.1016/j.cocom.2022.e00770

Research progress of two-dimensional covalent bond substructure Zintl phase thermoelectric materials

Min-Hui Yuan, Wen-Kai Le, Xiao-Jian Tan and Jing Shuai

Acta Phys. Sin., 2021, 70, 207304
DOI: 10.7498/aps.70.20211010

Materials Design Criteria for Ultrahigh Thermoelectric Power Factors in Metals

Patrizio Graziosi, Kim-Isabelle Mehnert, Rajeev Dutt, Jan-Willem G. Bos and Neophytos Neophytou

PRX Energy, 2024, 3
DOI: 10.1103/PRXEnergy.3.043009

Exploring Thermoelectric Transport Properties and Band Parameters of n-Type Bi2-xSbxTe3 Compounds Using the Single Parabolic Band Model

Linh Ba Vu, Soo-ho Jung, Jinhee Bae, Jong Min Park, Kyung Tae Kim, Injoon Son and Seungki Jo

J Powder Mater, 2024, 31, 119
DOI: 10.4150/jpm.2024.00045

Enhanced Thermoelectric Properties of p-Type CaMg2Bi2 via a Synergistic Effect Originated from Zn and Alkali-Metal Co-doping

Muchun Guo, Fengkai Guo, Jianbo Zhu, Li Yin, Haixu Qin, Qian Zhang, Wei Cai and Jiehe Sui

ACS Appl. Mater. Interfaces, 2020, 12, 6015
DOI: 10.1021/acsami.9b22333

DFT studies on electronic and structure properties of PbSe1-xSx alloys for thermoelectric materials using VCA and RS

S.J. Montiel-Perales, C. Guarneros-Aguilar, M. Boujnah and F. Caballero-Briones

Physica B: Condensed Matter, 2024, 687, 416087
DOI: 10.1016/j.physb.2024.416087

Significant Role of Mg Stoichiometry in Designing High Thermoelectric Performance for Mg3(Sb,Bi)2-Based n-Type Zintls

Jing Shuai, Binghui Ge, Jun Mao, Shaowei Song, Yumei Wang and Zhifeng Ren

J. Am. Chem. Soc., 2018, 140, 1910
DOI: 10.1021/jacs.7b12767

Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties

Yue Wang, Yinchang Zhao, Jun Ni and Zhenhong Dai

Energy & Environ Materials, 2024, 7
DOI: 10.1002/eem2.12764

Unusual n-type thermoelectric properties of Bi2Te3 doped with divalent alkali earth metals

Sejin Byun, Joonil Cha, Chongjian Zhou, Yong Kyu Lee, Hyungseok Lee, Sang Hyun Park, Won Bo Lee and In Chung

Journal of Solid State Chemistry, 2019, 269, 396
DOI: 10.1016/j.jssc.2018.10.012

Eco‐Friendly SnTe Thermoelectric Materials: Progress and Future Challenges

Raza Moshwan, Lei Yang, Jin Zou and Zhi‐Gang Chen

Adv Funct Materials, 2017, 27
DOI: 10.1002/adfm.201703278

Enhancing the thermoelectric properties of powder metallurgically produced BiSbTe alloy through feasible electroless surface coating method

Pathan Sharief, Babu Madavali, Peyala Dharmaiah, Jun Woo Song, Gian-Song, Youhan Sohn, Jun Hyun Han, Sung Ho Song and Soon-Jik Hong

Journal of the European Ceramic Society, 2022, 42, 3473
DOI: 10.1016/j.jeurceramsoc.2022.02.054

Mechanism of Thermoelectric Performance Enhancement in CaMg2Bi2‐Based Materials with Different Cation Site Doping

Muchun Guo, Ming Liu, Jianbo Zhu, Yuke Zhu, Fengkai Guo, Wei Cai, Yongsheng Zhang, QinYong Zhang and Jiehe Sui

Small, 2024, 20
DOI: 10.1002/smll.202306251

Enhanced thermoelectric performance of half-Heusler compound HfIrAs via pressure-induced strain

Menghao Wang, Ke Shi, Fuhao Qi, Jiachen Zhang, Mengna Ye, Mengke Wang, Chaoyong Wang and Renqi Zhang

Phys. Scr., 2025, 100, 095915
DOI: 10.1088/1402-4896/adfe29

Quasi-2D Carrier Transport in KMgBi for Promising Thermoelectric Performance

Vikram, Bhawna Sahni, Ankit Jain and Aftab Alam

ACS Appl. Energy Mater., 2022, 5, 9141
DOI: 10.1021/acsaem.2c01685

Enhanced thermoelectric performance of MoSe2 under high pressure and high temperature by suppressing bipolar effect

Dianzhen Wang, Cun You, Yufei Ge, Fei Wang, Xinglin Wang, Xiao Liang, Qiang Zhou, Qiang Tao, Yanli Chen and Pinwen Zhu

Applied Physics Letters, 2024, 125
DOI: 10.1063/5.0217965

The thermo-E.M.F. of an n-type silicon: assessment of the contribution due to the presence of minority carriers

André Siewe Kamegni and Igor Lashkevych

Semicond. Sci. Technol., 2023, 38, 045001
DOI: 10.1088/1361-6641/acb8d1