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Title: Cu2I2Se6: A Metal–Inorganic Framework Wide-Bandgap Semiconductor for Photon Detection at Room Temperature

Abstract

Cu2I2Se6 is a new wide-bandgap semiconductor with high stability and great potential toward hard radiation and photon detection. Cu2I2Se6 crystallizes in the rhombohedral R$$\bar{3}m$$ space group with a density of d = 5.287 g·cm–3 and a wide bandgap Eg of 1.95 eV. First-principles electronic band structure calculations at the density functional theory level indicate an indirect bandgap and a low electron effective mass me* of 0.32. The congruently melting compound was grown in centimeter-size Cu2I2Se6 single crystals using a vertical Bridgman method. A high electric resistivity of ~1012 Ω·cm is readily achieved, and detectors made of Cu2I2Se6 single crystals demonstrate high photosensitivity to Ag Kα X-rays (22.4 keV) and show spectroscopic performance with energy resolutions under 241Am α-particles (5.5 MeV) radiation. The electron mobility is measured by a time-of-flight technique to be ~46 cm2·V–1·s–1. This value is comparable to that of one of the leading γ-ray detector materials, TlBr, and is a factor of 30 higher than mobility values obtained for amorphous Se for X-ray detection.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1];  [1];  [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Northwestern Univ., Evanston, IL (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1489031
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 140; Journal Issue: 5; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lin, Wenwen, Stoumpos, Constantinos C., Kontsevoi, Oleg Y., Liu, Zhifu, He, Yihui, Das, Sanjib, Xu, Yadong, McCall, Kyle M., Wessels, Bruce W., and Kanatzidis, Mercouri G. Cu2I2Se6: A Metal–Inorganic Framework Wide-Bandgap Semiconductor for Photon Detection at Room Temperature. United States: N. p., 2018. Web. doi:10.1021/jacs.7b12549.
Lin, Wenwen, Stoumpos, Constantinos C., Kontsevoi, Oleg Y., Liu, Zhifu, He, Yihui, Das, Sanjib, Xu, Yadong, McCall, Kyle M., Wessels, Bruce W., & Kanatzidis, Mercouri G. Cu2I2Se6: A Metal–Inorganic Framework Wide-Bandgap Semiconductor for Photon Detection at Room Temperature. United States. doi:10.1021/jacs.7b12549.
Lin, Wenwen, Stoumpos, Constantinos C., Kontsevoi, Oleg Y., Liu, Zhifu, He, Yihui, Das, Sanjib, Xu, Yadong, McCall, Kyle M., Wessels, Bruce W., and Kanatzidis, Mercouri G. Sun . "Cu2I2Se6: A Metal–Inorganic Framework Wide-Bandgap Semiconductor for Photon Detection at Room Temperature". United States. doi:10.1021/jacs.7b12549. https://www.osti.gov/servlets/purl/1489031.
@article{osti_1489031,
title = {Cu2I2Se6: A Metal–Inorganic Framework Wide-Bandgap Semiconductor for Photon Detection at Room Temperature},
author = {Lin, Wenwen and Stoumpos, Constantinos C. and Kontsevoi, Oleg Y. and Liu, Zhifu and He, Yihui and Das, Sanjib and Xu, Yadong and McCall, Kyle M. and Wessels, Bruce W. and Kanatzidis, Mercouri G.},
abstractNote = {Cu2I2Se6 is a new wide-bandgap semiconductor with high stability and great potential toward hard radiation and photon detection. Cu2I2Se6 crystallizes in the rhombohedral R$\bar{3}m$ space group with a density of d = 5.287 g·cm–3 and a wide bandgap Eg of 1.95 eV. First-principles electronic band structure calculations at the density functional theory level indicate an indirect bandgap and a low electron effective mass me* of 0.32. The congruently melting compound was grown in centimeter-size Cu2I2Se6 single crystals using a vertical Bridgman method. A high electric resistivity of ~1012 Ω·cm is readily achieved, and detectors made of Cu2I2Se6 single crystals demonstrate high photosensitivity to Ag Kα X-rays (22.4 keV) and show spectroscopic performance with energy resolutions under 241Am α-particles (5.5 MeV) radiation. The electron mobility is measured by a time-of-flight technique to be ~46 cm2·V–1·s–1. This value is comparable to that of one of the leading γ-ray detector materials, TlBr, and is a factor of 30 higher than mobility values obtained for amorphous Se for X-ray detection.},
doi = {10.1021/jacs.7b12549},
journal = {Journal of the American Chemical Society},
number = 5,
volume = 140,
place = {United States},
year = {2018},
month = {1}
}

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