CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application

Zhiguo Xia; Huajing Fang; Xiuwen Zhang; Maxim S. Molokeev; Romain Gautier; Qingfeng Yan; Su Huai Wei; Kenneth R. Poeppelmeier

doi:10.1021/acs.chemmater.7b05104

CsCu₅Se₃: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application

Zhiguo Xia, Huajing Fang, Xiuwen Zhang, Maxim S. Molokeev, Romain Gautier, Qingfeng Yan, Su Huai Wei, Kenneth R. Poeppelmeier

Northwestern University

Research output: Contribution to journal › Article › peer-review

20 Citations (Scopus)

Abstract

Discovery of new semiconductor candidates with suitable band gaps is a challenge for optoelectronic application. A facile solvothermal synthesis of a new ternary chalcogenide semiconductor CsCu₅Se₃ is reported. The telluride CsCu₅Te₃ is also predicted to be stable. CsCu₅Se₃ is isostructural with CsCu₅S₃ (space group Pmma). The band gap calculations of these chalcogenide semiconductors using hybrid density functional theory indicate nearly direct band gaps, and their values (about 1.4 eV) were confirmed by the optical absorption spectroscopy. These alkali metal copper chalcogenides are interesting examples of copper-rich structures which are commonly associated with favorable photovoltaic application.

Original language	English
Pages (from-to)	1121-1126
Number of pages	6
Journal	Chemistry of Materials
Volume	30
Issue number	3
DOIs	https://doi.org/10.1021/acs.chemmater.7b05104
Publication status	Published - Feb 13 2018

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Materials Chemistry

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10.1021/acs.chemmater.7b05104

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CsCu₅Se₃ : A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application. / Xia, Zhiguo; Fang, Huajing; Zhang, Xiuwen; Molokeev, Maxim S.; Gautier, Romain; Yan, Qingfeng; Wei, Su Huai; Poeppelmeier, Kenneth R.

In: Chemistry of Materials, Vol. 30, No. 3, 13.02.2018, p. 1121-1126.

Research output: Contribution to journal › Article › peer-review

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title = "CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application",

abstract = "Discovery of new semiconductor candidates with suitable band gaps is a challenge for optoelectronic application. A facile solvothermal synthesis of a new ternary chalcogenide semiconductor CsCu5Se3 is reported. The telluride CsCu5Te3 is also predicted to be stable. CsCu5Se3 is isostructural with CsCu5S3 (space group Pmma). The band gap calculations of these chalcogenide semiconductors using hybrid density functional theory indicate nearly direct band gaps, and their values (about 1.4 eV) were confirmed by the optical absorption spectroscopy. These alkali metal copper chalcogenides are interesting examples of copper-rich structures which are commonly associated with favorable photovoltaic application.",

author = "Zhiguo Xia and Huajing Fang and Xiuwen Zhang and Molokeev, {Maxim S.} and Romain Gautier and Qingfeng Yan and Wei, {Su Huai} and Poeppelmeier, {Kenneth R.}",

note = "Funding Information: The present work was supported by the National Natural Science Foundation of China (Grants 51722202, 91622125, 51572023, 51672023, 11774239, and U1530401), and Natural Science Foundation of Beijing (Grant 2172036). K.R.P. recognizes that this work was made possible by support from the National Science Foundation (Awards DMR-1608218 and DMR-1307698). X.Z. and S.H.W. acknowledge the support from National Key R&D Program of China (Grant 2016YFB0700700). Funding Information: The present work was supported by the National Natural Science Foundation of China (Grants 51722202, 91622125, 51572023, 51672023 11774239, and U1530401), and Natural Science Foundation of Beijing (Grant 2172036). K.R.P. recognizes that this work was made possible by support from the National Science Foundation (Awards DMR-1608218 and DMR-1307698). X.Z. and S.H.W. acknowledge the support from National Key R&D Program of China (Grant 2016YFB0700700). Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

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AB - Discovery of new semiconductor candidates with suitable band gaps is a challenge for optoelectronic application. A facile solvothermal synthesis of a new ternary chalcogenide semiconductor CsCu5Se3 is reported. The telluride CsCu5Te3 is also predicted to be stable. CsCu5Se3 is isostructural with CsCu5S3 (space group Pmma). The band gap calculations of these chalcogenide semiconductors using hybrid density functional theory indicate nearly direct band gaps, and their values (about 1.4 eV) were confirmed by the optical absorption spectroscopy. These alkali metal copper chalcogenides are interesting examples of copper-rich structures which are commonly associated with favorable photovoltaic application.

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