Defect chemistry and doping of BiCuSeO

Michael Y. Toriyama, Jiaxing Qu, G. Jeffrey Snyder and Prashun Gorai

J. Mater. Chem. A, 2021, 9, 20685
DOI: 10.1039/D1TA05112A

The importance of phase equilibrium for doping efficiency: iodine doped PbTe

James Male, Matthias T. Agne, Anuj Goyal, Shashwat Anand, Ian T. Witting, Vladan Stevanović and G. Jeffrey Snyder

Mater. Horiz., 2019, 6, 1444
DOI: 10.1039/C9MH00294D

Symmetry breaking in Ge1−xMnxTe and the impact on thermoelectric transport

Jesse M. Adamczyk, Ferdaushi A. Bipasha, Grace Ann Rome, Kamil Ciesielski, Elif Ertekin and Eric S. Toberer

J. Mater. Chem. A, 2022, 10, 16468
DOI: 10.1039/D2TA02347D

Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys

Brenden R. Ortiz, Jesse M. Adamczyk, Kiarash Gordiz, Tara Braden and Eric S. Toberer

Mol. Syst. Des. Eng., 2019, 4, 407
DOI: 10.1039/C8ME00073E

Amphoteric doping and thermoelectric transport in the CuInTe2–ZnTe solid solution

Vanessa Meschke, Angela Pak, Jesse M. Adamczyk, Lìdia C. Gomes, Samantha Baumann, Grace Rome, Claire Porter, Kamil Ciesielski, Elif Ertekin and Eric Toberer

J. Mater. Chem. C, 2025, 13, 8792
DOI: 10.1039/D4TC05216A

Carrier density control in Cu2HgGeTe4and discovery of Hg2GeTe4viaphase boundary mapping

Brenden R. Ortiz, Kiarash Gordiz, Lídia C. Gomes, Tara Braden, Jesse M. Adamczyk, Jiaxing Qu, Elif Ertekin and Eric S. Toberer

J. Mater. Chem. A, 2019, 7, 621
DOI: 10.1039/C8TA10332A

CALPHAD as a powerful technique for design and fabrication of thermoelectric materials

Xiaofang Li, Zhou Li, Chen Chen, Zhifeng Ren, Cuiping Wang, Xingjun Liu, Qian Zhang and Shuo Chen

J. Mater. Chem. A, 2021, 9, 6634
DOI: 10.1039/D0TA12620A

Controlling Defects to Achieve Reproducibly High Ionic Conductivity in Na3SbS4 Solid Electrolytes

Masaki Shimoda, Mayu Maegawa, Suguru Yoshida, Hirofumi Akamatsu, Katsuro Hayashi, Prashun Gorai and Saneyuki Ohno

Chem. Mater., 2022, 34, 5634
DOI: 10.1021/acs.chemmater.2c00944

Phase Boundary Mapping of Tin‐Doped ZnSb Reveals Thermodynamic Route to High Thermoelectric Efficiency

Maxwell Wood, Michael Y. Toriyama, Shristi Dugar, James Male, Shashwat Anand, Vladan Stevanović and G. Jeffrey Snyder

Advanced Energy Materials, 2021, 11
DOI: 10.1002/aenm.202100181

Discovery of n-Type Zintl Phases RbAlSb4, RbGaSb4, CsAlSb4, and CsGaSb4

Brenden R. Ortiz, Prashun Gorai, Tara Braden, Erik A. Bensen, Stephen D. Wilson, Vladan Stevanović and Eric S. Toberer

ACS Appl. Energy Mater., 2020, 3, 2182
DOI: 10.1021/acsaem.0c00048

Enhanced thermoelectric performance of skutterudite Co1−yNiySn1.5Te1.5−x with switchable conduction behavior

Suneesh Meledath Valiyaveettil, Mohammad Qorbani, Cheng-Rong Hsing, Ta-Lei Chou, Laura Paradis-Fortin, Amr Sabbah, Divya Srivastava, Duc-Long Nguyen, Thi-Thong Ho, Tadesse Billo, Peramaiyan Ganesan, Ching-Ming Wei, Li-Chyong Chen and Kuei-Hsien Chen

Materials Today Physics, 2022, 28, 100889
DOI: 10.1016/j.mtphys.2022.100889

VTAnDeM: A python toolkit for simultaneously visualizing phase stability, defect energetics, and carrier concentrations of materials

Michael Y. Toriyama, Jiaxing Qu, Lídia C. Gomes and Elif Ertekin

Computer Physics Communications, 2023, 287, 108691
DOI: 10.1016/j.cpc.2023.108691

Phase-Boundary Mapping to Engineer Defects in Thermoelectric Materials

Leah Borgsmiller, Duncan Zavanelli and G. Jeffrey Snyder

PRX Energy, 2022, 1
DOI: 10.1103/PRXEnergy.1.022001

New kagome prototype materials: discovery of KV3Sb5,RbV3Sb5 , and CsV3Sb5

Brenden R. Ortiz, Lídia C. Gomes, Jennifer R. Morey, Michal Winiarski, Mitchell Bordelon, John S. Mangum, Iain W. H. Oswald, Jose A. Rodriguez-Rivera, James R. Neilson, Stephen D. Wilson, Elif Ertekin, Tyrel M. McQueen and Eric S. Toberer

Phys. Rev. Materials, 2019, 3
DOI: 10.1103/PhysRevMaterials.3.094407

Enhanced Thermoelectric Performance in Ternary Skutterudite Co(Ge0.5Te0.5)3via Band Engineering

Suneesh Meledath Valiyaveettil, Duc-Long Nguyen, Deniz P. Wong, Cheng-Rong Hsing, Laura Paradis-Fortin, Mohammad Qorbani, Amr Sabbah, Ta-Lei Chou, Kuei-Kuan Wu, Vasudevan Rathinam, Ching-Ming Wei, Li-Chyong Chen and Kuei-Hsien Chen

Inorg. Chem., 2022, 61, 4442
DOI: 10.1021/acs.inorgchem.1c03947

Phase boundary mapping of Co4Sb12-xSnxTex pnictogen-substituted skutterudites

Huiyuan Geng, Hao Zhu, Ziming Deng and Yuhan Qu

Journal of Alloys and Compounds, 2025, 1010, 178262
DOI: 10.1016/j.jallcom.2024.178262

Thermodynamic Guidelines for Maximum Solubility

Shashwat Anand, Chris Wolverton and G. Jeffrey Snyder

Chem. Mater., 2022, 34, 1638
DOI: 10.1021/acs.chemmater.1c03715

Large enhancement of thermoelectric performance of InTe compound by sintering and CuInTe2 doping

Richang Huang, Yi Huang, Bin Zhu, Mingkai He, Zhen-Hua Ge, Liangwei Fu and Jiaqing He

Journal of Applied Physics, 2019, 126
DOI: 10.1063/1.5117500

Phase Equilibria and Thermoelectric Properties in the Pb–Ga–Te System in the Vicinity of the PbGa6Te10 Phase

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

Inorg. Chem., 2021, 60, 2771
DOI: 10.1021/acs.inorgchem.0c03549

Highly Stable Metal─Na0.02Pb0.98Te Contacts for Medium Temperature Thermoelectric Devices

Babu Jayachandran, Titas Dasgupta and Duraisamy Sivaprahasam

ACS Appl. Mater. Interfaces, 2023, 15, 22231
DOI: 10.1021/acsami.3c01623

Defect control in the Heisenberg-Kitaev candidate material NaRuO2

Brenden R. Ortiz, Paul M. Sarte, Alon H. Avidor and Stephen D. Wilson

Phys. Rev. Materials, 2022, 6
DOI: 10.1103/PhysRevMaterials.6.104413

Thermodynamic Routes to Ultralow Thermal Conductivity and High Thermoelectric Performance

Pai‐Chun Wei, Chien‐Neng Liao, Hsin‐Jay Wu, Dongwang Yang, Jian He, Gill V. Biesold‐McGee, Shuang Liang, Wan‐Ting Yen, Xinfeng Tang, Jien‐Wei Yeh, Zhiqun Lin and Jr‐Hau He

Advanced Materials, 2020, 32
DOI: 10.1002/adma.201906457

Molecular dynamics study of the thermodynamic properties of triglyceride/methanol mixtures in the presence of cosolvent

Maipelo Nyepetsi, Olayinka A Oyetunji and Foster Mbaiwa

Journal of Molecular Liquids, 2024, 399, 124431
DOI: 10.1016/j.molliq.2024.124431

Guidelines for robust and reproducible point defect simulations in crystals

Alexander G. Squires, Seán R. Kavanagh, Aron Walsh and David O. Scanlon

Nat Rev Mater, 2026
DOI: 10.1038/s41578-025-00879-y

Na Doping in PbTe: Solubility, Band Convergence, Phase Boundary Mapping, and Thermoelectric Properties

Priyanka Jood, James P. Male, Shashwat Anand, Yoshitaka Matsushita, Yoshiki Takagiwa, Mercouri G. Kanatzidis, G. Jeffrey Snyder and Michihiro Ohta

J. Am. Chem. Soc., 2020, 142, 15464
DOI: 10.1021/jacs.0c07067

Lead-free SnTe thermoelectrics: Materials design, device engineering, and sustainable energy perspectives

Ubaid Ur Rehman, Kashaf Ul Sahar and Chun-Ming Wang

Sustainable Materials and Technologies, 2026, 47, e01863
DOI: 10.1016/j.susmat.2026.e01863

Study on the Preparation and Properties of a Co-Based Barrier Layer by Diffusion Welding

Shangwei Jiang, Zhixiang Kuang, Xiaoming Hu, Xin Chen, Fuxiang Zou and Xi’an Fan

J. Electron. Mater., 2024, 53, 1720
DOI: 10.1007/s11664-023-10895-9

Emerging 2D Cobalt Telluride (CoxTey): from Theory to Applications

Ying Liu, Qihua Gong, Yan Yin, Min Yi and Yanpeng Liu

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202310372