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Title: Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS 2

Abstract

NaSbS 2 is a semiconductor that was recently shown to have remarkable efficacy as a solar absorber indicating efficient charge collection even in material containing defects. We report first-principles calculations of properties that show (1) an indirect gap only slightly smaller than the direct gap, which may impede the recombination of photoexcited carriers, (2) highly anisotropic electronic and optical properties reflecting a layered crystal structure, (3) a pushed-up valence-band maximum due to repulsion from the Sb 5s states, and (4) cross-gap hybridization between the S p—derived valence bands and the Sb 5p states. This latter feature leads to enhanced Born effective charges that can provide local screening and, therefore, defect tolerance. Finally, these features are discussed in relation to the performance of the compound as a semiconductor with efficient charge collection.

Authors:
 [1];  [1]
  1. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1399791
Alternate Identifier(s):
OSTI ID: 1343637
Grant/Contract Number:  
SC0014607
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 7; Journal Issue: 2; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; Semiconductor mobility

Citation Formats

Sun, Jifeng, and Singh, David J. Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS2. United States: N. p., 2017. Web. doi:10.1103/PhysRevApplied.7.024015.
Sun, Jifeng, & Singh, David J. Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS2. United States. doi:10.1103/PhysRevApplied.7.024015.
Sun, Jifeng, and Singh, David J. Mon . "Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS2". United States. doi:10.1103/PhysRevApplied.7.024015. https://www.osti.gov/servlets/purl/1399791.
@article{osti_1399791,
title = {Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS2},
author = {Sun, Jifeng and Singh, David J.},
abstractNote = {NaSbS2 is a semiconductor that was recently shown to have remarkable efficacy as a solar absorber indicating efficient charge collection even in material containing defects. We report first-principles calculations of properties that show (1) an indirect gap only slightly smaller than the direct gap, which may impede the recombination of photoexcited carriers, (2) highly anisotropic electronic and optical properties reflecting a layered crystal structure, (3) a pushed-up valence-band maximum due to repulsion from the Sb 5s states, and (4) cross-gap hybridization between the S p—derived valence bands and the Sb 5p states. This latter feature leads to enhanced Born effective charges that can provide local screening and, therefore, defect tolerance. Finally, these features are discussed in relation to the performance of the compound as a semiconductor with efficient charge collection.},
doi = {10.1103/PhysRevApplied.7.024015},
journal = {Physical Review Applied},
number = 2,
volume = 7,
place = {United States},
year = {Mon Feb 13 00:00:00 EST 2017},
month = {Mon Feb 13 00:00:00 EST 2017}
}

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Free Publicly Available Full Text
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