Silicon Carbide 3C-SiC phase band structures calculation in DFT

The 3C-SiC Silicon Carbide phase doped by P, Ga, and N atoms was analyzed in the framework of Density Functional Theory. The physical parameters, changing with time due to N concentration increase, were calculated. Crucial statements about the existence of the deepest level were checked. Calculation...

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Bibliographic Details
Published inJournal of physics. Conference series Vol. 1686; no. 1; pp. 12040 - 12043
Main Authors Alimov, L. E., Anufriev, A. V., Gurskaya, A. V., Chepurnov, V. I., Puzyrnaya, G. V., Dolgopolov, M. V.
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.12.2020
Subjects
Applications programs
Atomic properties
Density functional theory
Mathematical analysis
Physical properties
Physics
Plane waves
Silicon carbide
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Summary:The 3C-SiC Silicon Carbide phase doped by P, Ga, and N atoms was analyzed in the framework of Density Functional Theory. The physical parameters, changing with time due to N concentration increase, were calculated. Crucial statements about the existence of the deepest level were checked. Calculations of band structures were performed using the software applications VASP and Siesta. The plane wave basis was used in the first case and the orbital basis in the frame of the virtual crystal approach in the second one.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1686/1/012040