【Others Papers】First Principle Study on Electronic Structures, Mechanical Properties and Debye Temperature of β-Ga₂O₃

      Researchers from the Baise University have published a dissertation titled " First Principle Study on Electronic Structures, Mechanical Properties and Debye Temperature of β-Ga₂O₃" in Materials Reports.

Abstract

      The electronic structure, mechanical properties and Debye temperature of β-Ga₂O₃ were calculated by using the plane-wave ultrasoft pseudopotential method based on density functional theory with the CASTEP software. The results show that the optimized lattice constant is in good agreement with the experimental data. The band gap of β-Ga₂O₃ is 5.012 eV, which belongs to p-type semiconductor. The effective mass of electrons at the bottom of the conduction band is 0.361m₀, and the effective mass of holes at the top of the valence band is 10.215m0 and 25.919m₀ respectively. The density of states at the Fermi level is not zero, with a value of about 4.8 electrons/eV, mainly composed of O-2p orbital electrons. There are ionic and covalent bonds between Ga-O atoms, while there are covalent bonds between O-O atoms. The elastic constants, bulk modulus and Young's modulus of β-Ga₂O₃ show anisotropy. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal the elastic constants, bulk modulus, and Young’s modulus of β-Ga₂O₃ exhibit pronounced anisotropy. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and universal anisotropy index are calculated to be 74.28 GPa, 151.98 GPa, 187.61 GPa, 0.29, and 0.84, respectively. The Debye temperature of β-Ga₂O₃ is determined to be 531.821 K.

LINK:

https://kns.cnki.net/kcms2/article/abstract?v=lqoStndJ5wEeWOgpez11jRYSjwP6uP8QjtVKUhUnk4ymN6ka-qz5t6s7N1AauM10ae3EO1RYOEhAyG7uACi5cIik97XzEVkwg3SV8yT4z_H6ZANlAlUKhZfPGbauXjCc_kHGa7wtwX5B6NbCYELLQLOzPlMU_b38BUtaYbzLmJxbR33O_wjdzw==&uniplatform=NZKPT&language=CHS