The physical and bonding properties of a new class of two-dimensional materials – CuXSe2 (X = Cl, Br) – are investigated using first-principles methods. 2D CuXSe2 are indirect band gap and possess extremely anisotropic and very high carrier mobilities.
We investigated the electronic structure modifications in two-dimensional (2D) pentagonal PdS<sub>2</sub> materials by external strains. In the absence of external strain the 2D pentagonal PdS<sub>2</sub> materials are indirect band gap semiconductors. The band gap decreases with an increase in the number of stacking PdS<sub>2</sub> monolayers. The external uniaxial and biaxial strains significantly modify the contributions of p-orbitals of S atoms and d-orbitals of Pd atoms to the conduction and valence band edges. It consequently modify the electronic structures of 2D pentagonal PdS<sub>2</sub> materials. This strain tunability of electronic structures of 2D pentagonal PdS<sub>2</sub> materials may be useful for their electro-mechanical applications.
The success of fascinating graphene has motivated much interest in exploiting new two-dimensional (2D) carbon allotropes with excellent electronic and mechanical properties such as graphdiyne and penta-graphene. However, there is...
The PdS2monolayer has distinguished structural properties from other transition metal disulfides, and also has rather high carrier mobilities. It is semiconducting with a moderate indirect band gap, which could be effectively tuned by applying a tensile strain.
Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities