Abstract
A serial of two-dimensional titanium and zirconium trichalcogenides nanosheets MX3 (M = Ti, Zr; X = S, Se, Te) were investigated based on first-principles calculations. The evaluated low cleavage energy indicates that stable two-dimensional monolayers can be exfoliated from their bulk crystals in the experiment. Electronic studies reveal the very rich electronic properties in these monolayers, including metallic TiTe3 and ZrTe3, direct band gap semiconductor, TiS3, and indirect band gap semiconductors, TiSe3, ZrS3 and ZrSe3. The band gaps of all the semiconductors are between 0.57 and 1.90 eV, which implies their potential applications in nano-electronics. In addition, the calculated effective masses demonstrate the highly anisotropic conduction properties for all the semiconductors. Optically, TiS3 and TiSe3 monolayers exhibit good light absorption in the visible and near-infrared region, respectively, indicating their potential applications in optical devices. In particular, the highly anisotropic optical absorption of the TiS3 monolayer suggests it could be used in designing nano-optical waveguide polarizers.
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