Title: Stability, Electronic and Optical Properties of M 4M'X4 (M = Ga or In, M' = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers

Journal Article · · Journal of Physical Chemistry. C
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]
  1. Wuhan Univ. (China); Univ. of Toledo, OH (United States); University of Toledo
  2. Univ. of Toledo, OH (United States)
  3. Wuhan Univ. (China); Central South Univ., Changsha (China)
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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.

Research Organization:
Duke Univ., Durham, NC (United States)
Sponsoring Organization:
Hubei Provincial Natural Science Foundation of China; National Natural Science Foundation of China (NNSFC); National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
Grant/Contract Number:
EE0006712
OSTI ID:
1594245
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 19 Vol. 122; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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