Energy Band Structure of Be–(C, Si, Ge, Sn)–N2 Crystals


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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.

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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