Evaluation of structural, electronic, optical, elastic, and mechanical properties of triclinic Sn-doped Ga2O3 using density functional theory

Tse, Geoffrey1,2,3

2022-03-01

10.1016/j.cocom.2022.e00641

Computational Condensed Matter   影响因子和分区

2352-2143

2352-2143

The electronic bandgap, density of states, optical coefficients, elastic constants, and bulk-to-shear ratio of Sn-doped Ga2O3 were calculated using density functional theory. The result of our study shows that a wide bandgap of 3.761 eV has been reported, which is found larger than the band energy E-g of 2.28 eV from our previous study in bulk Ga2O3. We also discovered the bandgap energy E-g reduces with the Sn chemical decompositions inside superlattice cell, and bandgap energy become direct when there are three unit-cells inside the doped superlattice. The bulk-to-shear ratio of 1.79 confirming the presence of the material ductility. Surprisingly, the Poisson's ratio of the Sn-doped Ga2O3 is in close match to the bulk Ga2O3 lattice bulk, which are both found to be ionic-covalent. We showed that, with our doped structure model, our computed elastic co- efficients, bulk (shear) modulus, Poisson's ratio, and bulk-to-shear ratio provide different values (though not significant) to the bulk-lattice Ga2O3. This work aims to stimulate more research studies towards devices such as MOSFETs.

Sn-based Ga2O3 DFT Electronic Optical Elastic Mechanical

ESCI

英语

第一 ; 通讯

Shenzhen-Hong Kong cooperation zone for technology and innovation[HZQBKCZYB-2020050]

Physics

Physics, Condensed Matter

WOS:000742853200002

ELSEVIER

2-s2.0-85123245477

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn SIQSE, Shenzhen, Peoples R China
2.Int Quantum Acad SIQA, Shenzhen, Peoples R China
3.Hefei Natl Lab, Shenzhen Branch, Shenzhen, Peoples R China

Tse, Geoffrey. Evaluation of structural, electronic, optical, elastic, and mechanical properties of triclinic Sn-doped Ga2O3 using density functional theory[J]. Computational Condensed Matter,2022,30.

Tse, Geoffrey.(2022).Evaluation of structural, electronic, optical, elastic, and mechanical properties of triclinic Sn-doped Ga2O3 using density functional theory.Computational Condensed Matter,30.

Tse, Geoffrey."Evaluation of structural, electronic, optical, elastic, and mechanical properties of triclinic Sn-doped Ga2O3 using density functional theory".Computational Condensed Matter 30(2022).