Elastic and optoelectronic properties of novel Ag3AuSe2 and Ag3AuTe2 semiconductors |
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Affiliation: | 1. Department of Physics, University of Peshawar, KPK, Pakistan;2. Materials Modeling Lab, Department of Physics, Islamia College Peshawar, Pakistan;3. New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14, Pilsen, Czech Republic;4. College of Engineering, Chemical Engineering Department, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;5. Department of Physics, Kohat University of Science and Technology, Kohat 26000, KhyberPakhtunkhwa, Pakistan;1. Department of Physics, University of Calcutta, 92, Acharya Prafulla Chandra Road, Kolkata 700009, India;2. Department of Physics, Bose Institute, 93/1, Acharya Prafulla Chandra Road, Kolkata 700009, India;1. Research Institute for New Materials Technology, Chongqing University of Arts and Sciences, Chongqing 402160, China;2. Department of Chemical Engineering, New Mexico State University, Las Cruces, NM 88003, USA |
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Abstract: | Ag3AuSe2 and Ag3AuTe2 are interesting class of semiconducting materials. Here, elastic and opto-electronic properties of Ag3AuSe2 and Ag3AuTe2 semiconductors are studied in detail using density functional theory. Different schemes are selected to treat the exchange-correlation effects. The unit cell of the compounds is fully optimized and calculated cell constants are found in agreement to the existing experimental data. The calculated elastic constants and elastic moduli reveal that the compounds possess ductile nature and are elastically stable. It is found that both compounds are direct bandgap semiconductor with bandgap value of 1.009 eV for Ag3AuSe2 and 0.551 eV for Ag3AuTe2. As the compounds have narrow and direct bandgaps, therefore optically active. The optical properties like reflectivity, absorption coefficient, energy loss function, refractive index including and complex dielectric function are studied in detail. The direct band gap nature of these compounds make them useful candidate for different devices applications. |
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Keywords: | Silver-gold chalcogenides Elastic constants Optical properties |
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