Abstract
Two-dimensional (2D) nonlinear optical (NLO) materials with large flexibility possess application advantages for phototransistors and flexible laser fields. In this work, we studied the electronic, mechanical and NLO properties of 2D LiXY2 (X = Al, Ga, In; YS, Se, Te) monolayers via first-principles calculations. Theoretical results suggest that their bandgaps, which determine laser damage threshold (LDT) and harmful two-photon absorption (TPA), are as wide as that of typical 2D NLO materials single-layer GaSe and MoS2. The large energy gap between In-5s and Y-pz states will help single-layer LiXY2 to avoid TPA in a wide range of optical energies. Their NLO coefficients are comparable to that of bulk AgGaS2 and single-layer GaSe. Moreover, 2D LiXY2 monolayers are stable under mechanical distortion, and even more flexible than single-layer GaSe and MoS2. Overall, this work supplies a group of 2D materials exhibiting superiority as flexible NLO devices in nanotechnology.
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