{Reference Type}: Journal Article
{Title}: Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study.
{Author}: Wang X;Yuan X;Zhou H;Yang Y;Lu D;Yang S;Bian Y;
{Journal}: J Mol Model
{Volume}: 30
{Issue}: 3
{Year}: 2024 Mar 2
{Factor}: 2.172
{DOI}: 10.1007/s00894-024-05886-4
{Abstract}: <B>OBJECTIVE: </B>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.<BR><B>RESULTS: </B>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.<BR><B>CONCLUSIONS: </B>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.