期刊
RSC ADVANCES
卷 4, 期 65, 页码 34561-34565出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra06378c
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- King Abdullah University of Science and Technology (KAUST)
We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap is achieved for compressive strain of 1% for WS2, 1.5% for WSe2, and 2% for WTe2, while the nature of the band gap remains direct in the case of tensile strain. The size of the band gap passes through a maximum under compressive strain and decreases monotonically under tensile strain. A strong spin splitting is found for the valence band in all three compounds, which is further enhanced by tensile strain. The mobility of the electrons grows along the series WS2 < WSe2 < WTe2.
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