The computational screening of structural, electronic, and optical properties for SiC, Si0.94Sn0.06C, and Si0.88Sn0.12C lead-free photovoltaic inverters using DFT functional of first principle approach

The structural, electronic,and optical nature for SiC, Si0.94Sn0.06C, and Si0.88Sn0.12C lead-free photovoltaic inverters have been examined in this work for the first time using DFT based on CASTEP code. For developing the photovoltaic inverters, silicon carbide (SiC), was optimized by the DFT method of the computational tool using Generalized Gradient Approximation (GGA) based on the Perdew Burke Ernzerhof (PBE). The DOS and PDOS were calculated. It was obtained as a hexagonal geometry structure and its band gap was 2.3 eV as an indirect band gap which indicated the photovoltaic inverters. Afterward, the doping effect was recorded by using Sn metals at 6% and 12% replacing the Si atom. The band gaps for 6% and 12% of Sn doped were 2.00 eV and 1.65 eV, respectively, that provided the evidence as strong inverters in term of band gap. The optical properties, such as absorption, reflection, refractive index, conductivity, dielectric function, and loss function were calculated for SiC, Si0.94Sn0.06C,and Si0.88Sn0.12C. As a final remark, it can be said that the doping effect of 12% of Sn metals on silicon carbide (SiC) can reduce the band gap and supportive for photovoltaic inverters from optical properties.

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