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Purposes: The paper aims to investigative the cacuses and impacts of In- and Vacancy-doped to 6H-SiC, expecting that improving optical properties of materials. Design-Using the first-principles calculations, we discuss the electronic structure and optical properties of different doped 6H-SiC systems. Findings: The results show that In-doped 6H-SiC becomes a direct bandgap p-type semiconductor and the energy bandgap is reduced from the intrinsic 2.059 to 1.515 eV. We demonstrate the stability of the systems through the formation energy analysis, meanwhile identify their physical origins and discuss applications of all structures in electronic devices within optical analysis. Find the energy beginning values of the VSi-doped and VC-doped systems' optical absorption spectrums and extend to 0.4 2 eV and 0.11 eV respectively compared with the original 3.23 eV. In the visible light region, the reflectivity images of the VC/VSi and (In, VSi)-codoped systems rise obviously. Conclusions: The optical properties of all doping systems were analyzed to be improved compared with the intrinsic, all above mentioned provide a theoretical basis for the fabrication of spintronic and optical devices. [ABSTRACT FROM AUTHOR]

This paper presents electronic spectrum calculations and a study of the optical properties of the binary compounds Mn70Al30 and Mn80Al20 with the β-Mn structure. The energy dependences of the calculated density of states, with high values at the Fermi level, are determined by broad bands formed by manganese 3d states. The calculated electronic structures are used to analyze measured optical conductivity spectra of the alloys in the quantum light absorption range. From their optical properties in the infrared spectral region, we evaluate a number of characteristics of conduction electrons. [ABSTRACT FROM AUTHOR]

The electronic structures and optical properties of cubic C3N4 doped by vanadium (V) were investigated by first principles. The calculation results of the electronic structure show that V-doped cubic C3N4 can produce two intermediate bands around the Fermi level. The calculation results of the optical properties show that V doping can significantly increase the light absorption of cubic C3N4 in UV–visible region. Therefore, the overall calculated results show that V-doped cubic C3N4 can produce new intermediate band structures and improve the optical performance of the material. [ABSTRACT FROM AUTHOR]