Energy Band Structure of Be–(C, Si, Ge, Sn)–N2 Crystals
- Authors: Basalaev Y.M.1, Gordienok N.I.1
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Affiliations:
- Kemerovo State University
- Issue: Vol 60, No 5 (2017)
- Pages: 900-907
- Section: Article
- URL: https://bakhtiniada.ru/1064-8887/article/view/238315
- DOI: https://doi.org/10.1007/s11182-017-1155-y
- ID: 238315
Cite item
Abstract
For the BeMN2 (M = C, Si, Ge, Sn) crystals with the chalcopyrite lattice, model calculations of the electronic structure are performed, equilibrium parameters of the crystal lattice are obtained, band spectra, density of states, and charge distribution densities are calculated within the framework of the density functional theory using a B3LYP approximation. It is found that BeCN2 is a pseudo-direct-gap crystal strongly compressed along the tetragonal axis (γ = 1.868), whereas BeSiN2, BeGeN2, and BeSnN2 are stretched (γ > 2) direct-gap crystals with band gaps of 7.34, 5.71, 5.07, and 3.24 eV, respectively.
Keywords
About the authors
Yu. M. Basalaev
Kemerovo State University
Author for correspondence.
Email: ymbas@mail.ru
Russian Federation, Kemerovo
N. I. Gordienok
Kemerovo State University
Email: ymbas@mail.ru
Russian Federation, Kemerovo
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