Intrinsically ultralow thermal conductive inorganic solids for high thermoelectric performance

Moinak Dutta, Debattam Sarkar and Kanishka Biswas

Chem. Commun., 2021, 57, 4751
DOI: 10.1039/D1CC00830G

Order-disorder transition-induced band nestification in AgBiSe2–CuBiSe2 solid solutions for superior thermoelectric performance

Hanhwi Jang, Stanley Abbey, Woo Hyun Nam, Brakowaa Frimpong, Chien Viet Nguyen, Sung-Jae Joo, Ho Sun Shin, Jae Yong Song, Eugene N. Cho, Moohyun Kim, Yeon Sik Jung and Min-Wook Oh

J. Mater. Chem. A, 2021, 9, 4648
DOI: 10.1039/D0TA08484K

Rational design of entropy-driven AgSnSbTe3 with enhanced thermoelectric efficiency index for sustainable waste heat recovery

Jasin Kasthuri, Veera Prabu Kannan, Vimal Edachery and Bhuvanesh Srinivasan

Sustainable Energy Fuels, 2025, 9, 6183
DOI: 10.1039/D5SE00534E

Recent advances in designing thermoelectric materials

Madhubanti Mukherjee, Ashutosh Srivastava and Abhishek K. Singh

J. Mater. Chem. C, 2022, 10, 12524
DOI: 10.1039/D2TC02448A

Physical insights into the ultralow lattice thermal conductivity and high thermoelectric performance of bulk LiMTe2 (M = Al, Ga)

Sampad Mandal and Pranab Sarkar

J. Mater. Chem. C, 2023, 11, 13691
DOI: 10.1039/D3TC02314A

General strategies to improve thermoelectric performance with an emphasis on tin and germanium chalcogenides as thermoelectric materials

Medha Rakshit, Debnarayan Jana and Dipali Banerjee

J. Mater. Chem. A, 2022, 10, 6872
DOI: 10.1039/D1TA10421G

Hidden structures: a driving factor to achieve low thermal conductivity and high thermoelectric performance

Debattam Sarkar, Animesh Bhui, Ivy Maria, Moinak Dutta and Kanishka Biswas

Chem. Soc. Rev., 2024, 53, 6100
DOI: 10.1039/D4CS00038B

Syntheses of five new layered quaternary chalcogenides SrScCuSe3, SrScCuTe3, BaScCuSe3, BaScCuTe3, and BaScAgTe3: crystal structures, thermoelectric properties, and electronic structures

Mohd Ishtiyak, Subhendu Jana, R. Karthikeyan, M. Ramesh, Bikash Tripathy, Sairam K. Malladi, Manish K. Niranjan and Jai Prakash

Inorg. Chem. Front., 2021, 8, 4086
DOI: 10.1039/D1QI00717C

Compromise and synergy in thermoelectric GeTe–CuSbS2 alloys

Zi-Wei Feng, Meng Li, Yongqi Chen, Siqi Liu, De-Zhuang Wang, Liang-Cao Yin, Hao Wu, Wei-Di Liu, Xiao-Lei Shi, Yifeng Wang, Zhi-Gang Chen and Qingfeng Liu

J. Mater. Chem. A, 2025, 13, 24569
DOI: 10.1039/D5TA03477A

Ultralow thermal conductivity and thermally-deactivated electrical transport in a 1D silver array with alternating δ-bonds

Nahid Hassan, Suneetha Nagaraja, Sauvik Saha, Kartick Tarafder and Nirmalya Ballav

Chem. Sci., 2024, 15, 15907
DOI: 10.1039/D4SC04165H

Vacancy controlled nanoscale cation ordering leads to high thermoelectric performance

Riddhimoy Pathak, Lin Xie, Subarna Das, Tanmoy Ghosh, Animesh Bhui, Kapildeb Dolui, Dirtha Sanyal, Jiaqing He and Kanishka Biswas

Energy Environ. Sci., 2023, 16, 3110
DOI: 10.1039/D3EE01033C

A general strategy for designing two-dimensional high-efficiency layered thermoelectric materials

Xiwen Zhang, Yilv Guo, Zhaobo Zhou, Yunhai Li, Yunfei Chen and Jinlan Wang

Energy Environ. Sci., 2021, 14, 4059
DOI: 10.1039/D1EE00356A

Synergistic effect of alloying on thermoelectric properties of two-dimensional PdPQ (Q = S, Se)

S. Shahabfar, Y. Xia, M. H. Morshedsolouk, M. Mohammadi and S. Shahab Naghavi

Phys. Chem. Chem. Phys., 2023, 25, 9617
DOI: 10.1039/D2CP05979G

Structural incommensurability drives ultralow lattice thermal conductivity in misfit layered (BiSe)1.23CrSe2

Anil Kumar B. M., Shuva Biswas, Sambit Jena, Pranav Negi, Dirtha Sanyal, Banasree Sadhukhan and Satya N. Guin

J. Mater. Chem. A, 2026
DOI: 10.1039/D6TA01442A

Thermoelectric performance of Janus monolayers embedded in MX2-based superlattices: a computational insight

Tanu Choudhary, Shivani Vinod and Raju K Biswas

Phys. Chem. Chem. Phys., 2026, 28, 5288
DOI: 10.1039/D5CP04414F

Bonding heterogeneity in mixed-anion compounds realizes ultralow lattice thermal conductivity

Naoki Sato, Norihide Kuroda, Shun Nakamura, Yukari Katsura, Ikuzo Kanazawa, Kaoru Kimura and Takao Mori

J. Mater. Chem. A, 2021, 9, 22660
DOI: 10.1039/D1TA04958E

Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al2Te5 monolayers

Iraj Maleki, S. Mehdi Vaez Allaei and S. Shahab Naghavi

Phys. Chem. Chem. Phys., 2024, 26, 19724
DOI: 10.1039/D4CP01577K

Simultaneous enhancement of power factor and suppression of thermal conductivity in bulk TlFe1.6Se2via embedded atomically thin FeSe layers

Xinyi He, Katsuma Ogata, Terumasa Tadano, Hidenori Hiramatsu, Toshio Kamiya and Takayoshi Katase

J. Mater. Chem. A, 2026
DOI: 10.1039/D6TA02075E

Unravelling lone pair induced bonding effects on thermal conductivity in metal chalcogenides using machine learning potentials

Harpriya Minhas, Rahul Kumar Sharma and Biswarup Pathak

J. Mater. Chem. A, 2026, 14, 4776
DOI: 10.1039/D5TA08916F

Chemical Bonding Tuned Lattice Anharmonicity Leads to a High Thermoelectric Performance in Cubic AgSnSbTe3

Debattam Sarkar, Kapildeb Dolui, Vaishali Taneja, Abdul Ahad, Moinak Dutta, S. O. Manjunatha, Diptikanta Swain and Kanishka Biswas

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202308515

Improved mechanical properties of W-Zr-Ti-Nb alloys via adding Ti and Nb

Tianyu Liu, Xingwei Liu, Fawei Tang, Jiang Chen and Jinxu Liu

Journal of Alloys and Compounds, 2024, 1008, 176656
DOI: 10.1016/j.jallcom.2024.176656

Interaction of acoustic and optical phonons in a soft-bonded Cu-Se framework of large unit cell minerals with anionic disorders

Kewal Singh Rana, Raveena Gupta, Debattam Sarkar, Niraj Kumar Singh, Somnath Acharya, Satish Vitta, Chandan Bera, Kanishka Biswas and Ajay Soni

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.045202

Origin of low lattice thermal conductivity in promising ternary Pb Bi2S3+ (m = 1–10) thermoelectric materials

Wei Liu, Biao Chen, Liqing Xu, Dongyang Wang, Changsheng Xiang, Xiangdong Ding and Yu Xiao

Journal of Materials Science & Technology, 2024, 198, 12
DOI: 10.1016/j.jmst.2024.02.030

Achieving an Ultrahigh Power Factor in Sb2Te2Se Monolayers via Valence Band Convergence

Mohammad Rafiee Diznab, Iraj Maleki, S. Mehdi Vaez Allaei, Yi Xia and S. Shahab Naghavi

ACS Appl. Mater. Interfaces, 2019, 11, 46688
DOI: 10.1021/acsami.9b14548

Slowing down the heat in thermoelectrics

Bingchao Qin, Dongyang Wang and Li‐Dong Zhao

InfoMat, 2021, 3, 755
DOI: 10.1002/inf2.12217

Synthesis of AgBiSe2 via a facile low temperature aqueous solution route for enhanced photoelectric properties devices

Xiao Fan, Jian Zhang, Yulin Yang, Debin Xia, Guohua Dong, Mengru Li, Lele Qiu, Yu Zhang and Ruiqing Fan

Journal of Solid State Chemistry, 2019, 277, 686
DOI: 10.1016/j.jssc.2019.07.036

Controlled Phonon Transport via Chemical Bond Stretching and Defect Engineering: The Case Study of Filled β-Mn-Type Phases

Oleksandr Cherniushok, Taras Parashchuk, Raul Cardoso-Gil, Yuri Grin and Krzysztof T. Wojciechowski

Inorg. Chem., 2024, 63, 18030
DOI: 10.1021/acs.inorgchem.4c02562

AgSn[Bi1−xSbx]Se3: Synthesis, Structural Characterization, and Electrical Behavior

Paulina Valencia-Gálvez, Daniela Delgado, María Luisa López, Inmaculada Álvarez-Serrano, Silvana Moris and Antonio Galdámez

Crystals, 2021, 11, 864
DOI: 10.3390/cryst11080864

Orbital-selective anisotropy and thermal anomaly in quasi-two-dimensional K2PtX4 ( X=Br , I) enabling directional thermoelectricity

Wenjie Xiong, Yinchang Zhao, Geng Li, Yu Wu and Shuming Zeng

Phys. Rev. B, 2025, 112
DOI: 10.1103/1xvb-9crh

Toward Accelerated Thermoelectric Materials and Process Discovery

Jose Recatala-Gomez, Ady Suwardi, Iris Nandhakumar, Anas Abutaha and Kedar Hippalgaonkar

ACS Appl. Energy Mater., 2020, 3, 2240
DOI: 10.1021/acsaem.9b02222

Germanium Antimony Bonding in Ba4Ge2Sb2Te10 with Low Thermal Conductivity

Subhendu Jana, Gopabandhu Panigrahi, Mohd Ishtiyak, Sake Narayanswamy, Pinaki P. Bhattacharjee, Manish K. Niranjan and Jai Prakash

Inorg. Chem., 2022, 61, 968
DOI: 10.1021/acs.inorgchem.1c02990

Pressure effects on the electrical transport and anharmonic lattice dynamics of r-GeTe: A first-principles study

Juan Cui, Shasha Li, Chengliang Xia, Yue Chen and Jiaqing He

Journal of Materiomics, 2021, 7, 1190
DOI: 10.1016/j.jmat.2021.03.008

Evidence of Highly Anharmonic Soft Lattice Vibrations in a Zintl Rattler

Moinak Dutta, Manisha Samanta, Tanmoy Ghosh, David J. Voneshen and Kanishka Biswas

Angew Chem Int Ed, 2021, 60, 4259
DOI: 10.1002/anie.202013923

Talnakhite: A potential n-type thermoelectric sulphide with low thermal conductivity

Shriparna Mukherjee, Anthony V. Powell, David J. Voneshen and Paz Vaqueiro

Journal of Solid State Chemistry, 2022, 314, 123425
DOI: 10.1016/j.jssc.2022.123425

Lone-Pair Electron-Driven Thermoelectrics at Room Temperature

Saikat Mukhopadhyay and Thomas L. Reinecke

J. Phys. Chem. Lett., 2019, 10, 4117
DOI: 10.1021/acs.jpclett.9b01625

Ultralow Thermal Conductivity in Chain-like TlSe Due to Inherent Tl+ Rattling

Moinak Dutta, Shidaling Matteppanavar, Matukumilli V. D. Prasad, Juhi Pandey, Avinash Warankar, Pankaj Mandal, Ajay Soni, Umesh V. Waghmare and Kanishka Biswas

J. Am. Chem. Soc., 2019, 141, 20293
DOI: 10.1021/jacs.9b10551

Harnessing Halogen‐Induced Anharmonic Effect to Achieve Low Lattice Thermal Conductivity in High‐Symmetry Cu2SnS3 for High‐Performance Thermoelectric Applications

Jia Wan, Lan Li, Chensheng Lin, Yi Wu, Zhipeng Cheng, Zhongzhen Luo, Yue Lin, Shunda Yang and Min Luo

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202501535

n-Type thermoelectric metal chalcogenide (Ag,Pb,Bi)(S,Se,Te) designed by multi-site-type high-entropy alloying

Aichi Yamashita, Yosuke Goto, Akira Miura, Chikako Moriyoshi, Yoshihiro Kuroiwa and Yoshikazu Mizuguchi

Materials Research Letters, 2021, 9, 366
DOI: 10.1080/21663831.2021.1929533

Intrinsic Relaxor Ferroelectric Driven Ultralow Glassy Thermal Conductivity in AgPbSbSe3

Vaishali Taneja, Shantanu Semwal, Debattam Sarkar, Abdul Ahad, Monika Bhakar, Moinak Dutta, Diptikanta Swain, Goutam Sheet, Koushik Pal, Umesh V. Waghmare and Kanishka Biswas

J. Am. Chem. Soc., 2025, 147, 48361
DOI: 10.1021/jacs.5c18637

Antibonding States Drive Anharmonicity and Low Thermal Conductivity in Edge-Sharing Metal Chalcogenides

Harpriya Minhas, Rahul Kumar Sharma and Biswarup Pathak

ACS Appl. Mater. Interfaces, 2025, 17, 60669
DOI: 10.1021/acsami.5c17211

Hetero‐Composition and Homo‐Structure Decoupling Charge and Phonon Properties in p‐Type Thermoelectric SnAgBiTeSe2

Fan Li, Xin Liu, Jiawei Yang, Yi‐Chang Yang, Xinye Wang, Yu‐Meng Wang, Cuier Deng, Ling Chen and Li‐Ming Wu

Angewandte Chemie, 2026, 138
DOI: 10.1002/ange.202521387

Disorder-Mediated Structural Transformation in the Cu4TiSe4–xSx (0 ≤ x ≤ 4) System and Its Effects on the Thermal Transport Property

Achintya Lakshan, Biplab Koley, Krishnendu Buxi, Parul R. Raghuvanshi, Jürgen Nuss, Amrita Bhattacharya, Ritayan Chatterjee, Ahin Roy and Partha Pratim Jana

Chem. Mater., 2024, 36, 5741
DOI: 10.1021/acs.chemmater.4c00904

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Hanhwi Jang, Michael Y. Toriyama, Stanley Abbey, Brakowaa Frimpong, G. Jeffrey Snyder, Yeon Sik Jung and Min‐Wook Oh

Advanced Science, 2024, 11
DOI: 10.1002/advs.202308075

In4Pb5.5Sb5S19: A Stable Quaternary Chalcogenide with Low Thermal Conductivity

Jingpeng Li, Shiqiang Hao, Shangqing Qu, Christopher Wolverton, Jing Zhao and Yonggang Wang

Inorg. Chem., 2021, 60, 325
DOI: 10.1021/acs.inorgchem.0c02966

An ab-initio investigation of mechanical and thermodynamic properties of Ag2MgSn(S/Se)4 in kesterite and stannite phases

A. Srivastava, S. K. Tripathy, T. R. Lenka, P. S. Menon, F. Lin and A. G. Aberle

Appl. Phys. A, 2021, 127
DOI: 10.1007/s00339-021-04741-0

Local Symmetry Breaking Suppresses Thermal Conductivity in Crystalline Solids

Moinak Dutta, Matukumilli V. D. Prasad, Juhi Pandey, Ajay Soni, Umesh V. Waghmare and Kanishka Biswas

Angewandte Chemie, 2022, 134
DOI: 10.1002/ange.202200071

Manipulating lattice distortion to promote average thermoelectric power factor in metavalently bonded AgBiSe2

Huaxing Zhu, Xincan Wang, Ting Zhao, Xiyang Wang, Yimin A. Wu, Bin Zhang, Guoyu Wang, Jun-Zhong Wang, Huixia Fu, Xiaoyuan Zhou and Xu Lu

Acta Materialia, 2023, 259, 119260
DOI: 10.1016/j.actamat.2023.119260

Unraveling the Structure-Valence-Property Relationships in AMM′Q3 Chalcogenides with Promising Thermoelectric Performance

Koushik Pal, Xia Hua, Yi Xia and Christopher Wolverton

ACS Appl. Energy Mater., 2020, 3, 2110
DOI: 10.1021/acsaem.9b02139

Key Role of Positional Disorder and Soft Structural Framework for Lowering the Thermal Conductivity of Quaternary Ag1–xCu3+xTiSe4 (0 ≤ x ≤ 0.8) System to an Ultralow Limit

Achintya Lakshan, Krishnendu Buxi, Paribesh Acharyya, Kishor Das, Biplab Koley, Kapildeb Dolui, Christophe Candolfi, Carmelo Prestipino, Emmanuel Guilmeau, Ahin Roy and Partha Pratim Jana

Chem. Mater., 2024, 36, 10773
DOI: 10.1021/acs.chemmater.4c02404

Dissipation-induced symmetry breaking: Emphanitic transitions in lead- and tin-containing chalcogenides and halide perovskites

Kingshuk Mukhuti, Sudip Sinha, Subhasis Sinha and Bhavtosh Bansal

Applied Physics Letters, 2021, 118
DOI: 10.1063/5.0040056

Band anisotropy and quartic anharmonicity cooperate to drive p -type thermoelectricity in the ternary diamondlike semiconductor Cu2SiSe3

Sumit Kukreti, Surbhi Ramawat and Ambesh Dixit

Phys. Rev. B, 2024, 110
DOI: 10.1103/PhysRevB.110.245202

High Power Factor and Thermoelectric Figure of Merit in Sb2Si2Te6 through Synergetic Effect of Ca Doping

Tian Xu, Abubakar-Yakubu Haruna, Zheng Ma, Wang Li, Jinmeng Li, Yubo Luo, Dan Zhang and Junyou Yang

Chem. Mater., 2021, 33, 8097
DOI: 10.1021/acs.chemmater.1c02895

Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in BaCuGdTe 3

Jyoti Duhan, Chris Wolverton and Koushik Pal

Phys. Rev. Applied, 2025, 24
DOI: 10.1103/j2q7-2vl1

Origin of a Simultaneous Suppression of Thermal Conductivity and Increase of Electrical Conductivity and Seebeck Coefficient in Disordered Cubic Cu 2 ZnSnS 4

Eleonora Isotta, Binayak Mukherjee, Carlo Fanciulli, Narges Ataollahi, Ilya Sergueev, Svetoslav Stankov, Raju Edla, Nicola M. Pugno and Paolo Scardi

Phys. Rev. Applied, 2020, 14
DOI: 10.1103/PhysRevApplied.14.064073

Investigations of Some Disordered Quaternary Compounds in the Systems Ag/Pb/Sb/Se and Ag/Pb/Sb/Te

Maxim Grauer, Christopher Benndorf, Valentin Rohr, Carsten Paulmann and Oliver Oeckler

Crystals, 2024, 14, 789
DOI: 10.3390/cryst14090789

Observation of Temperature Dependent Atomic Off‐Centering in High Entropy Cubic I‐V‐VI2/IV‐VI Alloys with Ultralow Thermal Conductivity

Huaxing Zhu, Liyuan Liu, Xinyi Yang, Xiao Ji, Subhajit Jana, Bin Zhang, Guiwen Wang, Yimin A. Wu, Carl Redshaw, Xiyang Wang, Jun‐Zhong Wang, Xu Lu and Xiaoyuan Zhou

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202414011

Cubic AgMnSbTe3 Semiconductor with a High Thermoelectric Performance

Yubo Luo, Tian Xu, Zheng Ma, Dan Zhang, Zhongnan Guo, Qinghui Jiang, Junyou Yang, Qingyu Yan and Mercouri G. Kanatzidis

J. Am. Chem. Soc., 2021, 143, 13990
DOI: 10.1021/jacs.1c07522

Low lattice thermal conductivity with two-channel thermal transport in the superatomic crystal PH4AlBr4

Peng-Hu Du, Cunzhi Zhang, Tingwei Li and Qiang Sun

Phys. Rev. B, 2023, 107
DOI: 10.1103/PhysRevB.107.155204

Ultralow Thermal Conductivity in Cs–Sb–Se Compounds: Lattice Instability versus Lone-Pair Electrons

Saikat Mukhopadhyay, David J. Singh and Thomas L. Reinecke

Chem. Mater., 2020, 32, 8906
DOI: 10.1021/acs.chemmater.0c02688

Ferroelectric Instability Driven Unusual Thermal Transport and High Thermoelectric Performance

Vaishali Taneja, Suryakanta Mishra, Umesh V. Waghmare and Kanishka Biswas

ACS Energy Lett., 2025, 10, 3866
DOI: 10.1021/acsenergylett.5c01752

Lone-Pair-Like Interaction and Bonding Inhomogeneity Induce Ultralow Lattice Thermal Conductivity in Filled β-Manganese-Type Phases

Oleksandr Cherniushok, Raul Cardoso-Gil, Taras Parashchuk, Rafal Knura, Yuri Grin and Krzysztof T. Wojciechowski

Chem. Mater., 2022, 34, 6389
DOI: 10.1021/acs.chemmater.2c00915

Hetero‐Composition and Homo‐Structure Decoupling Charge and Phonon Properties in p‐Type Thermoelectric SnAgBiTeSe2

Fan Li, Xin Liu, Jiawei Yang, Yi‐Chang Yang, Xinye Wang, Yu‐Meng Wang, Cuier Deng, Ling Chen and Li‐Ming Wu

Angew Chem Int Ed, 2026, 65
DOI: 10.1002/anie.202521387

Chemical Bonding Tuned Lattice Anharmonicity Leads to a High Thermoelectric Performance in Cubic AgSnSbTe3

Debattam Sarkar, Kapildeb Dolui, Vaishali Taneja, Abdul Ahad, Moinak Dutta, S. O. Manjunatha, Diptikanta Swain and Kanishka Biswas

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202308515

Colloidal Ag2SbBiSe4 nanocrystals as n‑type thermoelectric materials

Bingfei Nan, Jing Yu, Mengyao Li, Chen Huang, Hongyu Chen, Hao Zhang, Cheng Chang, Junshan Li, Xuan Song, Kai Guo, Jordi Arbiol and Andreu Cabot

Journal of Colloid and Interface Science, 2025, 679, 910
DOI: 10.1016/j.jcis.2024.10.035

Suppressing Charged Cation Antisites via Se Vapor Annealing Enables p‐Type Dopability in AgBiSe2–SnSe Thermoelectrics

Hanhwi Jang, Michael Y. Toriyama, Stanley Abbey, Brakowaa Frimpong, James P. Male, G. Jeffrey Snyder, Yeon Sik Jung and Min‐Wook Oh

Advanced Materials, 2022, 34
DOI: 10.1002/adma.202204132

Solid-State Molecular Architecture in ABTe3: Revealing Chemically Inspired Features for Thermoelectricity

Robabe Rasoulkhani, Shima Shahabfar and S. Shahab Naghavi

J. Phys. Chem. C, 2025, 129, 1052
DOI: 10.1021/acs.jpcc.4c06477

Ultralow lattice thermal conductivity in K2AuBi and its thermoelectric properties

Mohd Zeeshan, Indranil Mal, Shivani Kumawat, Chandan Kumar Vishwakarma and B. K. Mani

Journal of Applied Physics, 2024, 136
DOI: 10.1063/5.0231896

Entropy Engineered Cubic n‐Type AgBiSe2 Alloy with High Thermoelectric Performance in Fully Extended Operating Temperature Range

Huaxing Zhu, Ting Zhao, Bin Zhang, Zibing An, Shengcheng Mao, Guoyu Wang, Xiaodong Han, Xu Lu, Jiangwei Zhang and Xiaoyuan Zhou

Advanced Energy Materials, 2021, 11
DOI: 10.1002/aenm.202003304

Lattice Dynamics and Thermal Transport in Semiconductors with Anti-Bonding Valence Bands

Jiaoyue Yuan, Yubi Chen and Bolin Liao

J. Am. Chem. Soc., 2023, 145, 18506
DOI: 10.1021/jacs.3c05091

Rational Analyses of Heat Capacity for Thermoelectric Materials

Rohit Kumar Rohj, Anustoop Das, Kanishka Biswas and D. D. Sarma

ACS Energy Lett., 2026, 11, 54
DOI: 10.1021/acsenergylett.5c03263

Ultralow Thermal Conductivity in Earth-Abundant Cu1.6Bi4.8S8: Anharmonic Rattling of Interstitial Cu

Animesh Bhui, Moinak Dutta, Madhubanti Mukherjee, Kewal Singh Rana, Abhishek K. Singh, Ajay Soni and Kanishka Biswas

Chem. Mater., 2021, 33, 2993
DOI: 10.1021/acs.chemmater.1c00659

Intrinsically Low Lattice Thermal Conductivity Derived from Rattler Cations in an AMM′Q3 Family of Chalcogenides

Koushik Pal, Yi Xia, Jiangang He and Christopher Wolverton

Chem. Mater., 2019, 31, 8734
DOI: 10.1021/acs.chemmater.9b02484

A new perspective on lone pair dynamics in halide perovskites

Richard C. Remsing and Michael L. Klein

APL Materials, 2020, 8
DOI: 10.1063/5.0001908

Cu2ZnSiTe4 : A potential thermoelectric material with promising electronic transport

Himanshu Sharma, Bhawna Sahni, Tanusri Saha-Dasgupta and Aftab Alam

Phys. Rev. Applied, 2024, 22
DOI: 10.1103/PhysRevApplied.22.044075

Lone Pair Rotation and Bond Heterogeneity Leading to Ultralow Thermal Conductivity in Aikinite

Virginia Carnevali, Shriparna Mukherjee, David J. Voneshen, Krishnendu Maji, Emmanuel Guilmeau, Anthony V. Powell, Paz Vaqueiro and Marco Fornari

J. Am. Chem. Soc., 2023, 145, 9313
DOI: 10.1021/jacs.3c02536

Metavalent bonding induced abnormal phonon transport in diamondlike structures: Beyond conventional theory

Loay Elalfy, Denis Music and Ming Hu

Phys. Rev. B, 2021, 103
DOI: 10.1103/PhysRevB.103.075203

Structure-thermal property relationships of aikinite PbCuBiS3

Oluwagbemiga P. Ojo, Wilarachchige D.C.B. Gunatilleke, Hsin Wang and George S. Nolas

Scripta Materialia, 2023, 237, 115688
DOI: 10.1016/j.scriptamat.2023.115688

Impact of lattice distortions and overdamped vibrations on the structural properties and thermal transport of strongly anharmonic AgSnSbTe3 crystals

Feng Xiao, Qing-Yu Xie, Ru Yu, Huashan Li, Junrong Zhang and Bao-Tian Wang

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.184304

Exploring Combined Stereochemically Active Lone-Pair and Rattling Effects in Thermoelectrics with Machine Learning Potentials

Harpriya Minhas, Rahul Kumar Sharma and Biswarup Pathak

J. Phys. Chem. Lett., 2025, 16, 5051
DOI: 10.1021/acs.jpclett.5c00952

Conductive Network-Mediated Charge Transport and Phonon Dynamics in MSe/MTe (M = Ga, In) Superlattices for Enhanced Thermoelectric Performance

Tanu Choudhary and Raju K. Biswas

ACS Appl. Energy Mater., 2026, 9, 3913
DOI: 10.1021/acsaem.5c04088

Emphanisis in Cubic (SnSe)0.5(AgSbSe2)0.5: Dynamical Off-Centering of Anion Leads to Low Thermal Conductivity and High Thermoelectric Performance

Moinak Dutta, Koushik Pal, Martin Etter, Umesh V. Waghmare and Kanishka Biswas

J. Am. Chem. Soc., 2021, 143, 16839
DOI: 10.1021/jacs.1c08931

Potency of Extended X-ray Absorption Fine Structure Spectroscopy toward the Determination of Individual Bond Grüneisen Parameter for High Thermoelectric Performance

Ranita Basu, Chandrani Nayak, Ravi Kumar, Dibyendu Bhattacharyya, Sambhu Nath Jha and Ajay Singh

ACS Appl. Energy Mater., 2023, 6, 2981
DOI: 10.1021/acsaem.2c04031

Ultralow Thermal Conductivity Approaching the Disordered Limit in Crystalline TlCuZrSe3

Rohit Kumar Rohj, Animesh Bhui, Shaili Sett, Arindam Ghosh, Kanishka Biswas and D. D. Sarma

Chem. Mater., 2025, 37, 520
DOI: 10.1021/acs.chemmater.4c03025

Intrinsically Low Thermal Conductivity in a Novel Cu‐S Modified ZrS2 Compound with Asymmetric Bonding

Zhi Li, Zhengyang Zhou, Jiawei Zhang, Chenxi Zhu, Pengfei Qiu, Tingting Deng, Fangfang Xu, Lidong Chen and Xun Shi

Small, 2023, 19
DOI: 10.1002/smll.202304718

Incompletely Decomposed In4SnSe4 Leads to High‐Ranged Thermoelectric Performance in n‐Type PbTe

Haonan Shi, Yongxin Qin, Bingchao Qin, Lizhong Su, Yuping Wang, Yongjin Chen, Xiang Gao, Hao Liang, Zhen‐Hua Ge, Tao Hong and Li‐Dong Zhao

Advanced Energy Materials, 2022, 12
DOI: 10.1002/aenm.202202539

Strong Anharmonicity‐Induced Low Thermal Conductivity and High n‐type Mobility in the Topological Insulator Bi1.1Sb0.9Te2S

Riddhimoy Pathak, Prabir Dutta, Ashutosh Srivastava, Divya Rawat, Radha Krishna Gopal, Abhishek K. Singh, Ajay Soni and Kanishka Biswas

Angewandte Chemie, 2022, 134
DOI: 10.1002/ange.202210783

High thermoelectric performance in BaAgYTe3 via low lattice thermal conductivity induced by bonding heterogeneity

Koushik Pal, Yi Xia, Jiangang He and C. Wolverton

Phys. Rev. Materials, 2019, 3
DOI: 10.1103/PhysRevMaterials.3.085402

Sb−5s lone pair dynamics and collinear magnetic ordering in Ba2FeSbSe5

Stefan Maier, Michael W. Gaultois, Nami Matsubara, Wesley Surta, Francoise Damay, Sylvie Hebert, Vincent Hardy, David Berthebaud and Franck Gascoin

Phys. Rev. B, 2021, 103
DOI: 10.1103/PhysRevB.103.054115

Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF

N. Yedukondalu, Aamir Shafique, S. C. Rakesh Roshan, Mohamed Barhoumi, Rajmohan Muthaiah, Lars Ehm, John B. Parise and Udo Schwingenschlögl

ACS Appl. Mater. Interfaces, 2022, 14, 40738
DOI: 10.1021/acsami.2c01135

Ferroelectric Rattling Enhances Thermoelectric Efficiency by Suppressing Thermal Transport in Metal Thio- and Selenophosphate Monolayers

Amir Ata Jalali and S. Shahab Naghavi

Chem. Mater., 2025, 37, 2867
DOI: 10.1021/acs.chemmater.5c00035

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

Evidence of Highly Anharmonic Soft Lattice Vibrations in a Zintl Rattler

Moinak Dutta, Manisha Samanta, Tanmoy Ghosh, David J. Voneshen and Kanishka Biswas

Angewandte Chemie, 2021, 133, 4305
DOI: 10.1002/ange.202013923

Tuning of thermoelectric performance by modulating vibrational properties in Ni-doped Sb2Te3

Suchandra Mukherjee, Nabakumar Rana, Swapnadeep Goswami, Subarna Das, Pintu Singha, Souvik Chatterjee, Sudipta Bandyopadhyay and Aritra Banerjee

J. Phys.: Condens. Matter, 2024, 36, 365701
DOI: 10.1088/1361-648X/ad4f3b

Manipulation of thermal transport properties of Zintl thermoelectric compounds

Jinsuo Hu and Yue Chen

npj Therm. Sci. Eng., 2026, 1
DOI: 10.1038/s44435-025-00005-y

Antibonding valence states induce low lattice thermal conductivity in metal halide semiconductors

Mohammad Ubaid, Paribesh Acharyya, Suneet K. Maharana, Kanishka Biswas and Koushik Pal

Applied Physics Reviews, 2024, 11
DOI: 10.1063/5.0227080

Large Thermal Conductivity Switching in Ferroelectrics by Electric Field-Triggered Crystal Symmetry Engineering

Chenhan Liu, Zuhuang Chen, Chao Wu, Jing Qi, Menglong Hao, Ping Lu and Yunfei Chen

ACS Appl. Mater. Interfaces, 2022, 14, 46716
DOI: 10.1021/acsami.2c11530

Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment

Eric B. Isaacs, Grace M. Lu and Christopher Wolverton

J. Phys. Chem. Lett., 2020, 11, 5577
DOI: 10.1021/acs.jpclett.0c01077

Role of Covalent Cages and Rattler Atoms in Lowering the Thermal Conductivity in Zintl Metal Chalcogenides

Moinak Dutta, Anustoop Das and Kanishka Biswas

Inorg. Chem., 2024, 63, 20068
DOI: 10.1021/acs.inorgchem.4c01544

Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport

Takayoshi Katase, Naoki Sato and Takao Mori

Applied Physics Reviews, 2025, 12
DOI: 10.1063/5.0263175

The effect of B-site ions on crystal structure evolution and microwave dielectric properties of gillespite-type SrCu0.95B0.05(B2+: Cu, Co, Mn, Ni, Mg, Zn)Si4O10

Zelai Cheng, Liming Xu, Xi Wang, Xiaohui Wu, Fangyi Huang, Yulan Jing and Hua Su

Ceramics International, 2023, 49, 36800
DOI: 10.1016/j.ceramint.2023.09.009

Structure Evolution and Bonding Inhomogeneity toward High Thermoelectric Performance in Cu2CoSnS4–xSex Materials

Taras Parashchuk, Oleksandr Cherniushok, Oleksandr Smitiukh, Oleg Marchuk and Krzysztof T. Wojciechowski

Chem. Mater., 2023, 35, 4772
DOI: 10.1021/acs.chemmater.3c00586

Advances in thermoelectric AgBiSe2: Properties, strategies, and future challenges

Hanhwi Jang, Yeon Sik Jung and Min-Wook Oh

Heliyon, 2023, 9, e21117
DOI: 10.1016/j.heliyon.2023.e21117

A Quantum-Chemical Bonding Database for Solid-State Materials

Aakash Ashok Naik, Christina Ertural, Nidal Dhamrait, Philipp Benner and Janine George

Sci Data, 2023, 10
DOI: 10.1038/s41597-023-02477-5

Insights into Low Thermal Conductivity in Inorganic Materials for Thermoelectrics

Tanmoy Ghosh, Moinak Dutta, Debattam Sarkar and Kanishka Biswas

J. Am. Chem. Soc., 2022, 144, 10099
DOI: 10.1021/jacs.2c02017

Thermoelectric Silver‐Based Chalcogenides

Si Yin Tee, Daniel Ponsford, Chee Leng Lay, Xiaobai Wang, Xizu Wang, Darren Chi Jin Neo, Tianze Wu, Warintorn Thitsartarn, Jayven Chee Chuan Yeo, Guijian Guan, Tung‐Chun Lee and Ming‐Yong Han

Advanced Science, 2022, 9
DOI: 10.1002/advs.202204624

Influence of anharmonicity on the thermoelectric properties of alkali antimonide compounds M3Sb ( M = Na , K , Rb , Cs )

Peipei Liu, Yinchang Zhao, Jun Ni and Zhenhong Dai

Phys. Rev. Applied, 2024, 22
DOI: 10.1103/PhysRevApplied.22.034049

Realizing the High Thermoelectric Performance of CuGaTe2 via Cd–Ag Codoping Driven Synergistic Band and Defect Engineering

Sitong Luo, Yujin Wang, Jingxuan Liang, Yuntian Jiang, Yifan Du, Liang Lv, Kai Chen, Shuqi Zheng and Weiyu Song

ACS Appl. Electron. Mater., 2025, 7, 9186
DOI: 10.1021/acsaelm.5c01582

Thermoelectric performance in disordered Cu2ZnSnSe4 nanostructures driven by ultra-low thermal conductivity

Binayak Mukherjee, Eleonora Isotta, Marcelo Augusto Malagutti, Ketan Lohani, Luca Rebuffi, Carlo Fanciulli and Paolo Scardi

Journal of Alloys and Compounds, 2023, 933, 167756
DOI: 10.1016/j.jallcom.2022.167756

Glassy thermal conductivity in halide perovskites: The role of chemical bonding inhomogeneity and lone pair electrons

Dhivya Mahalakshmi C. N, Mohamed Jibri K. P, Archana J and Navaneethan M

Applied Physics Letters, 2025, 126
DOI: 10.1063/5.0256025

Ultralow Thermal Conductivity and High-Temperature Thermoelectric Performance in n-Type K2.5Bi8.5Se14

Zhong-Zhen Luo, Songting Cai, Shiqiang Hao, Trevor P. Bailey, Xiaobing Hu, Riley Hanus, Runchu Ma, Gangjian Tan, Daniel G. Chica, G. Jeffrey Snyder, Ctirad Uher, Christopher Wolverton, Vinayak P. Dravid, Qingyu Yan and Mercouri G. Kanatzidis

Chem. Mater., 2019, 31, 5943
DOI: 10.1021/acs.chemmater.9b02327

Local Symmetry Breaking Suppresses Thermal Conductivity in Crystalline Solids

Moinak Dutta, Matukumilli V. D. Prasad, Juhi Pandey, Ajay Soni, Umesh V. Waghmare and Kanishka Biswas

Angew Chem Int Ed, 2022, 61
DOI: 10.1002/anie.202200071

Doping-Induced Polymorph and Carrier Polarity Changes in Thermoelectric Ag(Bi,Sb)Se2 Solid Solution

Kenta Sudo, Yosuke Goto, Ryota Sogabe, Kazuhisa Hoshi, Akira Miura, Chikako Moriyoshi, Yoshihiro Kuroiwa and Yoshikazu Mizuguchi

Inorg. Chem., 2019, 58, 7628
DOI: 10.1021/acs.inorgchem.9b01038

Lone-pair engineering: Achieving ultralow lattice thermal conductivity and enhanced thermoelectric performance in Al-doped GeTe-based alloys

Y. Dou, J. Li, Y. Xie, X. Wu, L. Hu, F. Liu, W. Ao, Y. Liu and C. Zhang

Materials Today Physics, 2021, 20, 100497
DOI: 10.1016/j.mtphys.2021.100497

Strong Anharmonicity‐Induced Low Thermal Conductivity and High n‐type Mobility in the Topological Insulator Bi1.1Sb0.9Te2S

Riddhimoy Pathak, Prabir Dutta, Ashutosh Srivastava, Divya Rawat, Radha Krishna Gopal, Abhishek K. Singh, Ajay Soni and Kanishka Biswas

Angew Chem Int Ed, 2022, 61
DOI: 10.1002/anie.202210783

Anharmonic phonon self-energy and anomalous thermal transport in the quaternary compound BaAg2SnSe4

Qing-Yu Xie, Feng Xiao, Kai-Wang Zhang and Bao-Tian Wang

Phys. Rev. B, 2024, 110
DOI: 10.1103/PhysRevB.110.045203

Breaking the Minimum Limit of Thermal Conductivity of Mg3Sb2 Thermoelectric Mediated by Chemical Alloying Induced Lattice Instability

Jinsuo Hu, Jianbo Zhu, Xingyan Dong, Muchun Guo, Yuxin Sun, Wenjing Shi, Yuke Zhu, Hao Wu, Fengkai Guo, Yi‐Xin Zhang, Zhen‐Hua Ge, Qian Zhang, Zihang Liu, Wei Cai and Jiehe Sui

Small, 2023, 19
DOI: 10.1002/smll.202301382

Cation Off-Centering Drives Unusual Synthesizability and Extraordinarily Low Thermal Conductivity in Metastable AgPbSbS3

Jae Ho Lee, Bangzhi Ge, Hyungjun Song, Sejin Byun, Haolin Ye, Dawoon Kim, In-Chul Hwang, Sung-Pyo Cho, Zhen-Hua Ge, Chongjian Zhou and In Chung

Chem. Mater., 2026, 38, 3326
DOI: 10.1021/acs.chemmater.5c03025

Thermoelectric properties of the high-entropy tungsten bronze-structured oxide ceramic (Na0.1K0.1Sr0.2Ba0.2La0.2Bi0.2)Nb2O6-δ

Min Zhu, Jiacheng Cao, Danan Ma, Zhiping Wan, Hongyu Cao, Faqi Zhan, Yuehong Zheng and Peiqing La

Ceramics International, 2025, 51, 44575
DOI: 10.1016/j.ceramint.2025.07.186

Mind the Mines: Lapieite Minerals with Ultralow Lattice Thermal Conductivity and High Power Factor for Thermoelectricity

Shima Shahabfar and S. Shahab Naghavi

Chem. Mater., 2021, 33, 9393
DOI: 10.1021/acs.chemmater.1c03318

Bridging Structural Inhomogeneity to Functionality: Pair Distribution Function Methods for Functional Materials Development

He Zhu, Yalan Huang, Jincan Ren, Binghao Zhang, Yubin Ke, Alex K.‐Y. Jen, Qiang Zhang, Xun‐Li Wang and Qi Liu

Advanced Science, 2021, 8
DOI: 10.1002/advs.202003534