Strain engineering of WS2, WSe2, and WTe2

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 WTe 2, 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. This journal is © the Partner Organisations 2014.