Computational study of structural, electronic and optical properties of molybdenum chalcogenides
Based on rst principles calculations the structural, mechanical stability and electronic properties of molybdenum chalcogenides 2H-MoX2 (X = S, Se, Te) have been studied using density functional theory (DFT). The generalized gradient approximation (GGA) proposed by Perdew, Burke and Ernzerhof (PBE)...
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| Format: | Others |
| Language: | en |
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2014
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| Online Access: | http://hdl.handle.net/10539/14967 |