Layer-number and strain effects on the structural and electronic properties of PtSematerial.

Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk to monolayer. In this work, density functional theory (DFT) with various van der Waals (vdW) corrections has been tested to study the effect of the layer-number on the structural and electronic properties of the PtSematerial.

Optical properties of excitons in two-dimensional transition metal dichalcogenide nanobubbles.

Strain in two-dimensional transition metal dichalcogenide has led to localized states with exciting optical properties, in particular, in view of designing one photon sources. The naturally formed nanobubbles when the MoS monolayer is deposited on an hBN substrate lead to a local reduction in the band gap due to strain developing in the nanobubble. The photogenerated particles are thus confined in the strain-induced potential.

Dependence of the magnetic interactions in MoS monolayer on Mn-doping configurations.

Understanding the magnetic properties of the various Mn doping configurations that can be encountered in 2H-MoS monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard term (DFT  +  U) approach, we study how a single isolated, double- and triple-substitution configurations of Mn atoms within a MoS monolayer could contribute to its total magnetization. We find that the doping-configuration plays a critical role in stabilizing a ferromagnetic state in a Mn-doped MoS monolayer.