Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS2

Sun, Jifeng; Singh, David J.

doi:10.1103/PhysRevApplied.7.024015

Title: Electronic Properties, Screening, and Efficient Carrier Transport in ${NaSbS}_{2}$

Journal Article · Mon Feb 13 00:00:00 EST 2017 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.7.024015· OSTI ID:1399791

Sun, Jifeng ^[1]; Singh, David J. ^[1]

Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014607

OSTI ID:: 1399791

Alternate ID(s):: OSTI ID: 1343637

Journal Information:: Physical Review Applied, Vol. 7, Issue 2; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 32 works

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Pb ₅ Sb ₈ S ₁₇ quantum dot-sensitized solar cells with an efficiency of 6% under 0.05 sun: Theoretical and experimental studies Sie, Sheng-Fong; Suriyawong, Nipapon; Shi, Jen-Bin Progress in Photovoltaics: Research and Applications, Vol. 26, Issue 3 https://doi.org/10.1002/pip.2969	journal	November 2017
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Sodium bismuth dichalcogenides: candidates for ferroelectric high-mobility semiconductors for multifunctional applications Zhong, Tingting; Pan, Minghu; Gao, Guoying Physical Chemistry Chemical Physics, Vol. 21, Issue 16 https://doi.org/10.1039/c9cp00336c	journal	January 2019
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Optical and Electronic Properties of Doped $p$-type CuI: Explanation of Transparent Conductivity from First Principles Li, Y.; Sun, J.; Singh, D. J. arXiv https://doi.org/10.48550/arxiv.1803.04771	text	January 2018

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Title: Electronic Properties, Screening, and Efficient Carrier Transport in ${NaSbS}_{2}$