TY - JOUR
T1 - Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications
AU - He, Jiangang
AU - Yao, Zhenpeng
AU - Hegde, Vinay I.
AU - Naghavi, S. Shahab
AU - Shen, Jiahong
AU - Bushick, Kyle M.
AU - Wolverton, Chris
N1 - Funding Information:
J.H. (HT DFT, phonon, electron and phonon transport calculations), C.W. (conceived and designed the project), and J.S. (HT DFT) acknowledge primary support via the National Science Foundation through the MRSEC program (NSF-DMR 1720139) at the Materials Research Center. Z.Y. (Li/Na diffusion) supported as a part of the Center for Electrochemical Energy Science, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOS), office of Science, Basic Energy Science under award number DE-AC02-06CH11357. V.I.H. (HT DFT) acknowledges support from the Toyota Research Institute (TRI) through the Accelerated Materials Design and Discovery program. S.S.N. (HSE06 calculation) acknowledges financial assistance from award 70NANB14H012 from the U.S. Department of Commerce, National Institute of Standards and Technology as a part of the Center for Hierarchical Materials Design (CHiMaD). The authors acknowledge the computing resources provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under contract no. DE-AC02-05CH11231 and the computational resources and staff contributions provided for the Quest high-performance computing facility at Northwestern University which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology.
Publisher Copyright:
© 2020 American Chemical Society.
PY - 2020/10/13
Y1 - 2020/10/13
N2 - Heteroanionic compounds that contain more than one type of anion have many unique and attractive properties, which make them desirable for numerous applications. However, because of challenges in synthesis and the complexity of their phase spaces, heteroanionic compounds are much less explored than more traditional homoanionic (single-anion) compounds. In this work, we perform a systematic screening for synthesizable, stable, heteroanionic oxysulfide, oxyselenide, and oxytelluride compounds ABXO (A and B are metals; X = S, Se, and Te) using high-throughput density functional theory calculations. 129 hitherto unknown ABXO compounds are predicted to be thermodynamically stable, therefore potentially synthesizable, and most of them are semiconductors. The calculated band gaps and other electronic and ionic properties are used to further screen potential compounds with promising applications such as thermoelectrics, transparent conductors, and solid-state electrolytes for Li/Na ion batteries. Our initial study on ABXO oxychalcogenides shows that heteroanionic compounds possess an extremely rich phase space with a variety of interesting properties and with a large number of these compounds still awaiting experimental synthesis.
AB - Heteroanionic compounds that contain more than one type of anion have many unique and attractive properties, which make them desirable for numerous applications. However, because of challenges in synthesis and the complexity of their phase spaces, heteroanionic compounds are much less explored than more traditional homoanionic (single-anion) compounds. In this work, we perform a systematic screening for synthesizable, stable, heteroanionic oxysulfide, oxyselenide, and oxytelluride compounds ABXO (A and B are metals; X = S, Se, and Te) using high-throughput density functional theory calculations. 129 hitherto unknown ABXO compounds are predicted to be thermodynamically stable, therefore potentially synthesizable, and most of them are semiconductors. The calculated band gaps and other electronic and ionic properties are used to further screen potential compounds with promising applications such as thermoelectrics, transparent conductors, and solid-state electrolytes for Li/Na ion batteries. Our initial study on ABXO oxychalcogenides shows that heteroanionic compounds possess an extremely rich phase space with a variety of interesting properties and with a large number of these compounds still awaiting experimental synthesis.
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U2 - 10.1021/acs.chemmater.0c01902
DO - 10.1021/acs.chemmater.0c01902
M3 - Article
AN - SCOPUS:85095786703
SN - 0897-4756
VL - 32
SP - 8229
EP - 8242
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 19
ER -