In this study, the effect of doping the beta phase, the most stable structure of Ga2O3 compound in nature, with boron on the elastic and electronic properties of the structure is investigated using density functional theory. Beta-Ga2O3 is a material with a wide band gap (∼4.9 eV) and thus has potential applications in ultraviolet optoelectronic devices, power electronics and high temperature sensors. The richness of the potential applications and the compatibility of the material have led to a great deal of research in this field. The structure is monoclinic with C2m spacegroup. With boron doping, this material is likely to become a material that can operate at higher temperatures and whose elastic properties and electronic properties can be preferred in device construction. In this study, the electronic band structure of boron doping, density of states, partial density of states of Boron, Gallium and Oxygen in the structure and coefficients that give information about the mechanical properties of the material such as Bulk modulus, Young's modulus, Shear modulus, Poisson's ratio were calculated after the elastic matrix calculation.
"The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).. ORCID NO: 0000-0001-9522-5699"
Anahtar Kelimeler: DFT, Ga2O3, elastic properties, electronic properties
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