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Title: Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn 2P 2S 6 and Sn 2P 2Se 6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55 eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.
Authors:
 [1] ;  [1]
  1. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Grant/Contract Number:
SC0001299; SC0014607; SC0001299/FG02-09ER46577
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Sn2P2S6; Sn2P2Se6
OSTI Identifier:
1411147
Alternate Identifier(s):
OSTI ID: 1411271

Li, Yuwei, and Singh, David J. Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2P2Se6. United States: N. p., Web. doi:10.1103/PhysRevMaterials.1.075402.
Li, Yuwei, & Singh, David J. Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2P2Se6. United States. doi:10.1103/PhysRevMaterials.1.075402.
Li, Yuwei, and Singh, David J. 2017. "Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2P2Se6". United States. doi:10.1103/PhysRevMaterials.1.075402.
@article{osti_1411147,
title = {Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2P2Se6},
author = {Li, Yuwei and Singh, David J.},
abstractNote = {Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn2P2S6 and Sn2P2Se6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55 eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.},
doi = {10.1103/PhysRevMaterials.1.075402},
journal = {Physical Review Materials},
number = 7,
volume = 1,
place = {United States},
year = {2017},
month = {12}
}

Works referenced in this record:

Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials
journal, November 2013
  • Grinberg, Ilya; West, D. Vincent; Torres, Maria
  • Nature, Vol. 503, Issue 7477, p. 509-512
  • DOI: 10.1038/nature12622