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Title: Optoelectronic properties of candidate photovoltaic Cu 2PbSiS 4, Ag 2PbGeS 4 and KAg 2SbS 4 semiconductors

Abstract

High temperature synthesis and optical band gaps are reported for three candidate photovoltaic earth-abundant Cu 2PbSiS 4, Ag 2PbGeS 4 and KAg 2SbS 4 semiconductors. The reported synthesis method is found to be more advantageous for KAg 2SbS 4 compared to the literature reported synthesis utilizing supercritical ammonia as a reaction medium, which produces a mixture of chalcogenide products. Based on optical diffuse reflectance data, Cu 2PbSiS 4, Ag 2PbGeS 4 and KAg 2SbS 4 have band gaps in the 1.6–1.8 eV range, and are shown to be stable in ambient air for a period of 6 weeks, making them attractive candidates for solar cell applications. Density functional theory (DFT) calculations indicate indirect band gaps for Cu 2PbSiS 4 and KAg 2SbS 4, and a nearly direct band gap for Ag 2PbGeS 4 with the calculated difference between indirect and direct gaps of only 30 meV. The p-type semiconducting behavior of Cu 2PbSiS 4, Ag 2PbGeS 4 is also verified by the transport measurments. The 3D connectivity of the polyanionic networks in these compounds results in dispersive valence and conduction bands, which is especially noticeable for KAg 2SbS 4. This fact is in part attributed to the presence of formallymore » pentavalent SbV in this compound leading to empty Sb 5s orbitals in the conduction band. Finally, we discuss the potential of Cu 2PbSiS 4, Ag 2PbGeS 4 and KAg 2SbS 4 for photovoltaic applications based on synthesis, stability, band gap and electronic structure considerations.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4];  [5]; ORCiD logo [5]; ORCiD logo [1]
  1. Univ. of Oklahoma, Norman, OK (United States). Dept. of Chemistry and Biochemistry
  2. East China Normal Univ. (ECNU), Shanghai (China). Key Lab. of Polar Materials and Devices, Ministry of Education; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  4. East China Normal Univ. (ECNU), Shanghai (China). Key Lab. of Polar Materials and Devices, Ministry of Education
  5. Idaho National Lab. (INL), Idaho Falls, ID (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1435252
Grant/Contract Number:
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 746; Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; Chalcogenides; Semiconductor; Photovoltaic; Band gap

Citation Formats

Nhalil, Hariharan, Han, Dan, Du, Mao-Hua, Chen, Shiyou, Antonio, Daniel, Gofryk, Krzysztof, and Saparov, Bayrammurad. Optoelectronic properties of candidate photovoltaic Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 semiconductors. United States: N. p., 2018. Web. doi:10.1016/j.jallcom.2018.02.331.
Nhalil, Hariharan, Han, Dan, Du, Mao-Hua, Chen, Shiyou, Antonio, Daniel, Gofryk, Krzysztof, & Saparov, Bayrammurad. Optoelectronic properties of candidate photovoltaic Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 semiconductors. United States. doi:10.1016/j.jallcom.2018.02.331.
Nhalil, Hariharan, Han, Dan, Du, Mao-Hua, Chen, Shiyou, Antonio, Daniel, Gofryk, Krzysztof, and Saparov, Bayrammurad. Thu . "Optoelectronic properties of candidate photovoltaic Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 semiconductors". United States. doi:10.1016/j.jallcom.2018.02.331.
@article{osti_1435252,
title = {Optoelectronic properties of candidate photovoltaic Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 semiconductors},
author = {Nhalil, Hariharan and Han, Dan and Du, Mao-Hua and Chen, Shiyou and Antonio, Daniel and Gofryk, Krzysztof and Saparov, Bayrammurad},
abstractNote = {High temperature synthesis and optical band gaps are reported for three candidate photovoltaic earth-abundant Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 semiconductors. The reported synthesis method is found to be more advantageous for KAg2SbS4 compared to the literature reported synthesis utilizing supercritical ammonia as a reaction medium, which produces a mixture of chalcogenide products. Based on optical diffuse reflectance data, Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 have band gaps in the 1.6–1.8 eV range, and are shown to be stable in ambient air for a period of 6 weeks, making them attractive candidates for solar cell applications. Density functional theory (DFT) calculations indicate indirect band gaps for Cu2PbSiS4 and KAg2SbS4, and a nearly direct band gap for Ag2PbGeS4 with the calculated difference between indirect and direct gaps of only 30 meV. The p-type semiconducting behavior of Cu2PbSiS4, Ag2PbGeS4 is also verified by the transport measurments. The 3D connectivity of the polyanionic networks in these compounds results in dispersive valence and conduction bands, which is especially noticeable for KAg2SbS4. This fact is in part attributed to the presence of formally pentavalent SbV in this compound leading to empty Sb 5s orbitals in the conduction band. Finally, we discuss the potential of Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 for photovoltaic applications based on synthesis, stability, band gap and electronic structure considerations.},
doi = {10.1016/j.jallcom.2018.02.331},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 746,
place = {United States},
year = {Thu Mar 01 00:00:00 EST 2018},
month = {Thu Mar 01 00:00:00 EST 2018}
}

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