First-Principle Study on Structure and Thermodynamics Properties of AlxGa1-xN Nitride

Abstract

Abstract: With the help of CASTEP first-principles calculations, the different doping structures and thermal properties of the semiconductor Al_xGa_1-xN were carefully studied for better understanding the influence of the microstructure on the thermodynamic properties in group Ⅲ nitrides, and then provide data support during the design processes of ultra-high power devices. After the optimization of Al_xGa_1-xN structures, with the increase of Al composition (atomic fraction), the lattice constant, average bond length and lattice heat capacity linearly decreases. The calculation of properties results indicate that the introduction of Al component in GaN will introduce an impurity mode in the frequency band gap. As the concentration of Al component increases, the impurity mode widens and enters the low frequency range. The top frequency of the low frequency band increases with the increase of Al composition, and the top frequency of the low frequency band above 12.5% is larger than (1/2)A₁(LO). From 300 K to 700 K, at the fixed temperature, with the increase of Al composition, the heat capacity of Al_xGa_1-xN alloy linearly decreases. The result in this paper provides a useful reference for the design of Ⅲ-nitride semiconductor high-power devices, such as Al_xGa_1-xN.

Key words: Ⅲ-nitride, high power device, phonon dispersion, thermodynamic property, first-principle, density functional theory, Al_xGa_1-xN

CLC Number:

TB34
O469

LI Pengtao, WANG Xin, LUO Xian, CHEN Jianxin. First-Principle Study on Structure and Thermodynamics Properties of Al_xGa_1-xN Nitride[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(12): 2212-2218.

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First-Principle Study on Structure and Thermodynamics Properties of Al_xGa_1-xN Nitride

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