skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
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 = {2017},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Enhanced Born charges in III-VII, IV-VII 2 , and V-VII 3 compounds
journal, July 2010


More accurate generalized gradient approximation for solids
journal, June 2006


Electronic structure and defect properties of Tl 6 SeI 4 : Density functional calculations
journal, October 2012


Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
journal, January 2009

  • Chen, Shiyou; Gong, X. G.; Walsh, Aron
  • Applied Physics Letters, Vol. 94, Issue 4
  • DOI: 10.1063/1.3074499

Recent advances in ZnO materials and devices
journal, March 2001


Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011


Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)]
journal, January 2009


Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009

  • Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo
  • Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051
  • DOI: 10.1021/ja809598r

Structure des compos�s NaSbS2? et NaSbS2?. Etude de l'influence de la paire electronique E de I'antimonine III dans Ia transition NaSbS2? ? NaSbS2?
journal, November 1978

  • Olivier-Fourcade, J.; Philippot, E.; Maurin, M.
  • Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 446, Issue 1
  • DOI: 10.1002/zaac.19784460115

Dielectric, piezoelectric, and electromechanical coupling constants of zinc oxide crystals
journal, January 1968

  • Crisler, D. F.; Cupal, J. J.; Moore, A. R.
  • Proceedings of the IEEE, Vol. 56, Issue 2
  • DOI: 10.1109/PROC.1968.6246

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Enhanced Born charge and proximity to ferroelectricity in thallium halides
journal, April 2010


Ab initio calculation of the macroscopic dielectric constant in silicon
journal, May 1986


Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
journal, November 2010


Competing covalent and ionic bonding in Ge-Sb-Te phase change materials
journal, May 2016

  • Mukhopadhyay, Saikat; Sun, Jifeng; Subedi, Alaska
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep25981

Sodium antimony sulfide (NaSbS 2 ): Turning an unexpected impurity into a promising, environmentally friendly novel solar absorber material
journal, November 2016

  • Rahayu, Siti Utari; Chou, Chia-Ling; Suriyawong, Nipapon
  • APL Materials, Vol. 4, Issue 11
  • DOI: 10.1063/1.4967206

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
journal, October 2013

  • Stranks, S. D.; Eperon, G. E.; Grancini, G.
  • Science, Vol. 342, Issue 6156, p. 341-344
  • DOI: 10.1126/science.1243982

Linear optical properties in the projector-augmented wave methodology
journal, January 2006


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Structure and optical properties of high light output halide scintillators
journal, October 2010


Crystal and Electronic Structures of Complex Bismuth Iodides A 3 Bi 2 I 9 ( A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics
journal, October 2015


Epitaxial SrTiO3 films with electron mobilities exceeding 30,000 cm2 V-1 s-1
journal, April 2010

  • Son, Junwoo; Moetakef, Pouya; Jalan, Bharat
  • Nature Materials, Vol. 9, Issue 6, p. 482-484
  • DOI: 10.1038/nmat2750

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
journal, October 2012


Origin of ferroelectricity in perovskite oxides
journal, July 1992


BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006


Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations
journal, January 2016

  • Bhattacharya, Sandip; Chmielowski, Radoslaw; Dennler, Gilles
  • Journal of Materials Chemistry A, Vol. 4, Issue 28
  • DOI: 10.1039/C6TA04104C

Crystal structure of ?-NaSbS2
journal, January 1979

  • Kanischeva, A. S.; Kuznetsov, V. G.; Batog, V. N.
  • Journal of Structural Chemistry, Vol. 20, Issue 1
  • DOI: 10.1007/BF00746305

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009


Toward Lead-Free Perovskite Solar Cells
journal, November 2016


Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites
journal, May 2015

  • Brandt, Riley E.; Stevanović, Vladan; Ginley, David S.
  • MRS Communications, Vol. 5, Issue 2
  • DOI: 10.1557/mrc.2015.26

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
journal, November 2010


Dielectric and Thermodynamic Signatures of Low-Temperature Glassy Dynamics in the Hybrid Perovskites CH 3 NH 3 PbI 3 and HC(NH 2 ) 2 PbI 3
journal, January 2016

  • Fabini, Douglas H.; Hogan, Tom; Evans, Hayden A.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 3
  • DOI: 10.1021/acs.jpclett.5b02821

Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
journal, August 1985

  • Brown, I. D.; Altermatt, D.
  • Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4
  • DOI: 10.1107/S0108768185002063

The path towards a high-performance solution-processed kesterite solar cell
journal, June 2011

  • Mitzi, David B.; Gunawan, Oki; Todorov, Teodor K.
  • Solar Energy Materials and Solar Cells, Vol. 95, Issue 6, p. 1421-1436
  • DOI: 10.1016/j.solmat.2010.11.028

Defects in ZnO
journal, October 2009

  • McCluskey, M. D.; Jokela, S. J.
  • Journal of Applied Physics, Vol. 106, Issue 7
  • DOI: 10.1063/1.3216464

Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
journal, July 2005