Theoretical simulation of optoelectronic and structural characteristics of HgCN2 by DFT approach
| Autor: | Jagrati Sahariya, Karina Khan, Aditi Gaur, Amit Soni, Ushma Ahuja |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Materials science Absorption spectroscopy business.industry Computation Isotropy Plane wave 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences 0103 physical sciences Optoelectronics Direct and indirect band gaps 0210 nano-technology business Electronic band structure Ternary operation Energy (signal processing) |
| Zdroj: | Materials Today: Proceedings. 43:3148-3151 |
| ISSN: | 2214-7853 |
| Popis: | Ab intio computations have been performed for computing opto-electronic and structural characteristics to reveal utility of ternary chalcopyrite HgCN2 in optoelectronic applications. Structural optimization has been carried out by using Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA). Tran-Blaha-modified Becke Johnson (TB-mBJ) exchange–correlation potential has been adopted here for determining the opto-electronic behavior of HgCN2. All computations are performed utilizing most accurate Full-potential Linearized Augmented Plane Wave method. It exhibits direct band gap of 1.10 eV through band structure calculations and isotropic nature is recorded for present compound at lower frequency. Absorption spectra measured have shown that present compound have prominent intensity in the energy range 3–5 eV. |
| Databáze: | OpenAIRE |
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