| Cite this article as: Zhang Yi-Ning,Feng Jin-Jiao,Zhong Zhi-Qiang. First principles calculation of electronic structure and Raman spectra of monolayer MoSe2 under biaxial strain [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 016004 (in Chinese) |
| First principles calculation of electronic structure and Raman spectra of monolayer MoSe2 under biaxial strain |
| Hits 620 Download times 115 Received:October 07, 2021 Revised:November 26, 2021 |
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Monolayer MoSe2 First principles Raman spectroscopy Phonon spectrum |
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| Abstract
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| Molybdenum selenide has stronger interlayer interaction, lower band gap and better stability. Due to its unique optical properties and excellent electrical properties, it has attracted extensive attention of researchers. Based on the first princi-ples of density functional theory, band structure, Raman spectrum and phonon spectrum of monolayer MoSe2 under biaxial tensile and compressive strain are calculated and analyzed. Under the action of tensile and compressive strain, the direct band gap changes to the indirect band gap. When the tensile strain reaches 12%, the semiconductor metal phase transition occurs. When the compressive strain reaches 6%, the virtual frequencies begin to appear in the phonon spectrum, indicat-ing that the structure begins to become unstable. |
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