Strain engineering of WS2, WSe2, and WTe2

摘要: We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, WTe2 monolayers, taking into account strong spin orbit coupling. A transition from a direct an indirect band gap is achieved for compressive strain 1% 1.5% 2% WTe2, while nature remains in case tensile strain. The size passes through maximum under decreases monotonically splitting found valence all three compounds, which further enhanced by mobility electrons grows along series WS2 < WSe2 WTe2.