Point Defects in Silicon-Doped beta-Ga(2)O(3): Hybrid-DFT Calculations.
Shokri A, Melikhov Y, Syryanyy Y, Demchenko IN.
Shokri A, et al.
ACS Omega. 2023 Nov 9;8(46):43732-43738. doi: 10.1021/acsomega.3c05557. eCollection 2023 Nov 21.
ACS Omega. 2023.
PMID: 38027371
Free PMC article.
In this work, hybrid density functional theory calculations are used to evaluate the structural and electronic properties and formation energies of Si-doped beta-Ga(2)O(3). Overall, eight interstitial (Si(i)) and two substitutional (Si(Ga)) positions are considered. ...
In this work, hybrid density functional theory calculations are used to evaluate the structural and electronic properties and formation ener …