Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS2

Sun, Jifeng; Singh, David J.

doi:10.1103/PhysRevApplied.7.024015

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. ^[2]

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

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0014607

OSTI ID:: 1399791

Alternate ID(s):: OSTI ID: 1343637

Journal Information:: Physical Review Applied, Journal Name: Physical Review Applied Journal Issue: 2 Vol. 7; ISSN 2331-7019; ISSN PRAHB2

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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