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First-principles study of strain on BN-doped arsenene.
- Source :
- Journal of Molecular Modeling; Jul2022, Vol. 28 Issue 7, p1-12, 12p
- Publication Year :
- 2022
-
Abstract
- The effects of B, N, and BN doping of arsenene and different strains on the stability, electronic structure, and optical properties of BN-doped arsenene were investigated using a first-principles approach. It was found that B, N, and BN doping caused the bandgap of arsenene to shift from indirect-direct, and strong charge transfer occurred between arsenene and B, N, and BN, and the transfer between N atoms and arsenene was more intense. The binding energy of the BN-doped arsenene system is always negative at different strains and in a stable state, but the stability of the structure is gradually decreasing. The bandgap of the BN-doped arsenene system shows a trend of decreasing, then increasing, and then decreasing under different tensile and compressive deformations. The only difference is that the tensile deformation continues to increase the bandgap at 2%, while the compressive deformation decreases the bandgap. The p-state electrons of the As atom near the Fermi energy level make the main contribution to the BN-doped arsenene system, and the p-state electrons of the B atom have some contribution. Red shifting occurs at the absorption and reflection peaks for doped systems with tensile deformation of 1% to 5%, and the absorption and reflection peaks for doped systems with compressive deformation of − 1% to − 5%. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 28
- Issue :
- 7
- Database :
- Complementary Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 158060123
- Full Text :
- https://doi.org/10.1007/s00894-022-05186-9