First-Principles Study on the Effect of In Atom Substitution Position on the Novel Orthorhombic GaN

Abstract

Abstract: The substitution position of indium (In) atoms is significant for developing novel orthorhombic GaN hydrogen storage materials. Currently, research on the influence of In atom substitution position on the orthorhombic GaN is still relatively limited. In this paper, based on the first-principles, formation energy, electronic structure, elastic properties, and mechanical stability of InGaN materials with different In atom substitution positions were studied. The results show that the formation energy of In atom substitution position separated by three atoms is the smallest, and the structure is most easily formed. Under the same doping conditions, the InGaN materials with this structure also have larger band gap and smaller elastic modulus, bulk modulus, shear modulus, and elasticity modulus, which means that its compressive strength and shear stress are slightly weaker, and its toughness and hardness are lower. In addition, the calculation results of phonon spectrum show that the InGaN material with three atoms interval also has good mechanical stability under ambient pressure. This study provides a theoretical basis for studying new hydrogen storage metamaterials with orthorhombic GaN.

Key words: orthorhombic GaN, In doping, formation energy, electronic structure, elastic and elastic anisotropy, first-principle, density functional theory, hydrogen storage material

CLC Number:

O469

SHAN Hengsheng, LIU Shengwei, LI Xiaoya, MEI Yunjian, XU Chaoming, MA Shufang, XU Bingshe. First-Principles Study on the Effect of In Atom Substitution Position on the Novel Orthorhombic GaN[J]. Journal of Synthetic Crystals, 2023, 52(1): 89-97.

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