First-principles studies of the structural, electronic and optical properties of dinitrides CN2, SiN2 and GeN2

George S. Manyali; Robert Warmbier; Alexander Quandt

doi:10.1016/j.commatsci.2014.07.003

First-principles studies of the structural, electronic and optical properties of dinitrides CN₂, SiN₂ and GeN₂

George S. Manyali, Robert Warmbier, Alexander Quandt

University of the Witwatersrand

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

We report first-principles calculations of the electronic properties of orthorhombic CN₂, SiN₂ and GeN₂. We made a comparison of the lattice constants, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and band gaps using different exchange-correlation functionals. Our calculations reveal that GeN₂ is a high dielectric constant material with small band gap, while CN₂ and SiN₂ are wide band gap materials.

Original language	English
Pages (from-to)	706-711
Number of pages	6
Journal	Computational Materials Science
Volume	95
DOIs	https://doi.org/10.1016/j.commatsci.2014.07.003
Publication status	Published - 1 Dec 2014
Externally published	Yes

Keywords

CN
DFT
GeN
Semiconductors
SiN

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

Access to Document

10.1016/j.commatsci.2014.07.003

Cite this

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abstract = "We report first-principles calculations of the electronic properties of orthorhombic CN2, SiN2 and GeN2. We made a comparison of the lattice constants, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and band gaps using different exchange-correlation functionals. Our calculations reveal that GeN2 is a high dielectric constant material with small band gap, while CN2 and SiN2 are wide band gap materials.",

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AU - Manyali, George S.

AU - Warmbier, Robert

AU - Quandt, Alexander

PY - 2014/12/1

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AB - We report first-principles calculations of the electronic properties of orthorhombic CN2, SiN2 and GeN2. We made a comparison of the lattice constants, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and band gaps using different exchange-correlation functionals. Our calculations reveal that GeN2 is a high dielectric constant material with small band gap, while CN2 and SiN2 are wide band gap materials.

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KW - SiN

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