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Electronic structure, electronic charge density and optical properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (C₁₃H₁₀O₄S)
(ESG, 2014)
The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point ...
Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
(ESG, 2014)
DFT analyses of band structure dispersion and of contribution of different anionic sub-groups to the studied electronic structure together with the anisotropy of optical
functions were performed for the two promising solar ...