Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe2

Tse, Geoffrey1,2,3

2022-08-10

10.1142/S0217979222501235

INTERNATIONAL JOURNAL OF MODERN PHYSICS B   影响因子和分区

0217-9792

1793-6578

This work performs a computational prediction on SnSe2 and Te-doped bilayer material. Doping the Te element onto SnSe2 can lead to a decrease in bandgap E-g energy (from 1.95 eV to 0.94 eV) and cause a drop in both conduction band (CB) and valence band (VB), apart from the valence band maximum (VBM). This may lead to an increase in electrical conductivity. The decrease in g(2) parameter may result in an impact on electronic effective mass and transport properties when the SnSe2 bilayer is doped with Te. A redshift observed on both the optical absorption and the dielectric constant plots may suggest that a tensile force could be possibly induced when we dope the SnSe2 compound. The identical elastic constants of C-14 and C-65 evaluated could describe the nature of the close-packed hexagonal bilayer. Finally, the ductility slightly increases when we mix the Te element onto the SnSe2 alloy. It is also worth noting that both SnSe2 and Te-doped are dynamically stable, according to the phonon dispersion.

Ab initio computational simulations electronic optical mechanical phonon

SCI

英语

第一 ; 通讯

Shenzhen Hong-Kong Cooperation Zone for Technology and Innovation[HZQB-KCZYB 2020050]

Physics

Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical

WOS:000830245200002

WORLD SCIENTIFIC PUBL CO PTE LTD

PHYSICS

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. Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe2[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2022,36(20).

Tse, Geoffrey.(2022).Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe2.INTERNATIONAL JOURNAL OF MODERN PHYSICS B,36(20).

Tse, Geoffrey."Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe2".INTERNATIONAL JOURNAL OF MODERN PHYSICS B 36.20(2022).