skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Stability, Electronic and Optical Properties of M 4M'X 4 (M = Ga or In, M' = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers

Abstract

Three-dimensional cubic M 4M'X 4 (M = Ga or In, M' = Si, Ge, or Sn, and X = S, Se, or Te) have been proposed as photovoltaic absorber materials. Here, we present density functional theory investigation of the stability, electronic and optical properties of M 4M'X 4. We find that M 4M'X 4 exhibit unique electronic properties. M elements lose partially both the outmost s and p electrons, whereas M' elements only lose a small fraction of the valence electrons. As a result, the conduction band edges of M 4M'X 4 consist of a large contribution from the M s orbitals, leading to rather small electron effective masses. The valence bands are derived from M, M', and X p orbitals. The band gap of this family can be tuned by selecting the combination of M and X elements. Among these semiconductors, In 4GeS 4, In 4GeSe 4, In 4SnS 4, and In 4SnSe 4 are suitable for photovoltaic applications due to their stability and suitable band gaps. However, the inclusion of scarce In may hinder their large-scale applications.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]
  1. Wuhan Univ. (China); Univ. of Toledo, OH (United States)
  2. Univ. of Toledo, OH (United States)
  3. Wuhan Univ. (China); Central South Univ., Changsha (China)
Publication Date:
Research Org.:
Duke Univ., Durham, NC (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S); National Science Foundation (NSF); National Natural Science Foundation of China (NNSFC); Hubei Provincial Natural Science Foundation of China
OSTI Identifier:
1594245
Grant/Contract Number:  
[EE0006712; DMR-1534686; 51671148; 51271134; J1210061; 11674251; 51501132; 51601132; 2016CFB446; 2016CFB155]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
[ Journal Volume: 122; Journal Issue: 19]; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; organic reactions; photovoltaics; solar cells; electrical conductivity solar energy

Citation Formats

Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, and Wang, Jianbo. Stability, Electronic and Optical Properties of M 4M'X4 (M = Ga or In, M' = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.8b03706.
Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, & Wang, Jianbo. Stability, Electronic and Optical Properties of M 4M'X4 (M = Ga or In, M' = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers. United States. doi:10.1021/acs.jpcc.8b03706.
Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, and Wang, Jianbo. Fri . "Stability, Electronic and Optical Properties of M 4M'X4 (M = Ga or In, M' = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers". United States. doi:10.1021/acs.jpcc.8b03706. https://www.osti.gov/servlets/purl/1594245.
@article{osti_1594245,
title = {Stability, Electronic and Optical Properties of M 4M'X4 (M = Ga or In, M' = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers},
author = {Meng, Weiwei and Wang, Xiaoming and Yan, Yanfa and Wang, Jianbo},
abstractNote = {Three-dimensional cubic M4M'X4 (M = Ga or In, M' = Si, Ge, or Sn, and X = S, Se, or Te) have been proposed as photovoltaic absorber materials. Here, we present density functional theory investigation of the stability, electronic and optical properties of M4M'X4. We find that M4M'X4 exhibit unique electronic properties. M elements lose partially both the outmost s and p electrons, whereas M' elements only lose a small fraction of the valence electrons. As a result, the conduction band edges of M4M'X4 consist of a large contribution from the M s orbitals, leading to rather small electron effective masses. The valence bands are derived from M, M', and X p orbitals. The band gap of this family can be tuned by selecting the combination of M and X elements. Among these semiconductors, In4GeS4, In4GeSe4, In4SnS4, and In4SnSe4 are suitable for photovoltaic applications due to their stability and suitable band gaps. However, the inclusion of scarce In may hinder their large-scale applications.},
doi = {10.1021/acs.jpcc.8b03706},
journal = {Journal of Physical Chemistry. C},
number = [19],
volume = [122],
place = {United States},
year = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share: