Flexible and Anisotropic Properties of Monolayer MX2 (M = Tc and Re; X = S, Se)

Flexible and anisotropic response of layered transition metal dichalcogenides MX2 (M = Tc and Re; X = S, Se) is important for wearable and polarized optoelectronics. Herein, the elastic, electronic, and optical dielectric properties of these two-dimensional (2D) materials have been investigated by density functional theory (DFT) with different van der Waals correction and Heyd–Scuseria–Ernzerhof hybrid functional. The Young’s modulus of these materials is low, which indicates that they are favorable for the flexible optoelectronic devices. The band gaps fall in between 1.70 and 2.12 eV with the d states of transition metal atoms playing an important role in conduction and valence bands. In addition, the appearance of band nesting implies that there are strong light–matter interactions in these materials, indicating they are suitable for photovoltaic and photocatalytic applications. Unlike the traditional 2D materials such as MoS2, the optical dielectric properties manifest highly in-plane anisotropic in t...