期刊
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
卷 26, 期 -, 页码 79-86出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.mssp.2014.03.053
关键词
Chalcopyrite semiconductors; DFT; Bandstructure; Optoelectronics
类别
资金
- Deanship of Scientific Research at King Saud University [RPG-VPP-088]
- ERDF as part of the Ministry of Education, Youth and Sports OP RDI program [CZ.1.05/2.1.00/03.0088]
The electronic and optical properties of MgYZ(2) (Y=Si, Ge; Z=N, P) compounds are carried out using first-principle calculations within the density functional theory. The calculations show close correspondence to the available experimental data compared to the previous theoretical calculations. Band gap decreases by changing the cations Y from Si to Ge as well as Z from N to P in MgYZ(2). The N/P p-states contribute majorly in the density of states. Bonding nature of the herein studied compounds is predicted from the electron density plots. Optical response of these compounds is noted from the complex refractive index, reflectivity and optical conductivity. The direct band gap and the high reflectivity of these compounds in the visible and ultraviolet regions of electromagnetic energy spectrum ensure their applications in optoelectronic and photonic domains. (C) 2014 Elsevier Ltd. All rights reserved.
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