Journal
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
Volume 43, Issue -, Pages 69-74Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.mssp.2015.12.001
Keywords
Anti-perovskites; DFT; Electronic structure; Optoelectronic; Thermoelectric
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Funding
- Deanship of Scientific Research at King Saud University [PRG-1436-26]
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Different exchange correlation potential approximations are used to examine electronic, optical, and thermoelectric properties of XNMg3(X=P, As, Sb, and Bi) antiperovskite compounds. Band structures of the compounds are direct in nature. Within a high-energy range (2-6 eV), these materials exhibit maximum levels of optical conductivity, and these materials may therefore be used in radiation detectors and solar cells. Optical properties such as dielectric function, optical conductivity, reflectivity, refractive indices and absorption coefficients vary in transitions from P to Bi. Furthermore, calculated peaks of conductivity and absorption coefficient values decrease with increasing photon energy. With respect to thermoelectric properties, electrical conductivity, Seebeck coefficient and thermal conductivity levels vary with increase in temperature, thus resulting in the formation of thermoelectric materials. (C) 2015 Elsevier Ltd. All rights reserved.
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