First-principles studies of the structural, electronic and optical properties of dinitrides CN2, SiN2 and GeN2
作者： George S. Manyali , Robert Warmbier , Alexander Quandt
DOI: 10.1016/J.COMMATSCI.2014.07.003
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摘要: Abstract We report first-principles calculations of the electronic properties orthorhombic CN2, SiN2 and GeN2. made a comparison lattice constants, elastic bulk, shear, Young’s moduli, Poisson’s ratio band gaps using different exchange–correlation functionals. Our reveal that GeN2 is high dielectric constant material with small gap, while CN2 are wide gap materials.
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