Graphene and Some of its Structural Analogues: Full-potential Density Functional Theory Calculations

Gautam Mukhopadhyay; Harihar Behera

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arXiv · 1303.3885

Graphene and Some of its Structural Analogues: Full-potential Density Functional Theory Calculations

Gautam Mukhopadhyay·Harihar Behera

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Abstract

Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While our calculations corroborate some of the reported results based on different methods, our results on ZnSe, the two dimensional bulk modulus of ML-GeC, ML-AlN, ML-GaN, ML-ZnO and ML-ZnS and the effective masses of the charge carriers in these binary mono-layers are something new. With the current progress in synthesis techniques, some of these new materials may be synthesized in near future for applications in nano-devices.

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Gautam Mukhopadhyay, Harihar Behera. 2013-03-15. Graphene and Some of its Structural Analogues: Full-potential Density Functional Theory Calculations. https://arxiv.org/abs/1303.3885

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