The electronic, optical, elastic, and mechanical properties of triclinic Ga2O3 with density functional theory

Tse，Geoffrey1,2

2021-12-01

10.1016/j.cocom.2021.e00593

Computational Condensed Matter   影响因子和分区

2352-2143

In this work, we use the state-of-art calculation, density functional theory (DFT) to inform a model that will report the basic concepts and the recent findings in bulk material, which predicts the structural, electronic, optical, and elastic constants. In the final energy, we calculated the energy vs. cutoff energy– k-point- plot predicting the suitable computational criteria on the simulation run. We studied the electronic properties of GaO, and our findings suggest that the triclinic-GaO, is an indirect-bandgap material, with 2.28 eV of bandgap energy. We also examined the mechanical properties of the group III-VI compounds, and our results illustrate the bulk lattice is determined to be elastic, with a B/G value of 2.06 and is ionic-covalent (Poisson's ratio of 0.31). This work aims to provide insightful information and stimulate more research studies in this promising field, especially in in mid-to high-power electronics.

DFT Elastic Electronic GGA Mechanical Optical

ESCI

英语

第一 ; 通讯

WOS:000707159300002

2-s2.0-85121975728

Scopus

1.Shenzhen Institute for Quantum Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
2.Shenzhen Futian SUSTech Institute for Quantum Technology and Engineering,Shenzhen,Guangdong,518048,China

Tse，Geoffrey. The electronic, optical, elastic, and mechanical properties of triclinic Ga2O3 with density functional theory[J]. Computational Condensed Matter,2021,29.

Tse，Geoffrey.(2021).The electronic, optical, elastic, and mechanical properties of triclinic Ga2O3 with density functional theory.Computational Condensed Matter,29.

Tse，Geoffrey."The electronic, optical, elastic, and mechanical properties of triclinic Ga2O3 with density functional theory".Computational Condensed Matter 29(2021).