Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation

In this work, we studied the lattice dynamics and electronic structures of nitride semiconductors MgGe x Sn(1-x)N2, where x = 0, 0.25, 0.5, 0.75 and 1, using density functional theory (DFT) calculations. The core electronic states were represented via ultrasoft pseudo-potentials. From the results, l...

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Veröffentlicht in:Journal of physics. Conference series 2018-12, Vol.1144 (1)
Hauptverfasser: Kanchiang, K, Cheiwchanchamnangij, T, Laosiritaworn, Y, Pramchu, S, Jaroenjittichai, A P
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container_title Journal of physics. Conference series
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Cheiwchanchamnangij, T
Laosiritaworn, Y
Pramchu, S
Jaroenjittichai, A P
description In this work, we studied the lattice dynamics and electronic structures of nitride semiconductors MgGe x Sn(1-x)N2, where x = 0, 0.25, 0.5, 0.75 and 1, using density functional theory (DFT) calculations. The core electronic states were represented via ultrasoft pseudo-potentials. From the results, lattice constants of MgGe x Sn(1-x)N2 compounds decrease with increasing Ge concentrations according to the Vegard’s law, where the lattice bowing coefficients p a , p b and p c are 0.043, –0.019 and 0.087 Å respectively. For the electronic band structure, the N-p dominated valence band was found to shift down and IV-s dominated conduction band moves up with increasing the Ge concentrations. In addition, the energy gap bowing coefficients p e is 0.916 eV.
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subjects Bowing
Conduction bands
Density functional theory
Dynamic structural analysis
Electron states
Electronic properties
Energy gap
Germanium
Lattice parameters
Semiconductors
Tin
Valence band
title Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation
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