An investigation on electronic and magnetic properties of Cr substituted MoS$_2$ monolayer and multilayers-Hybrid functional calculations

Abstract

With help of ab initio density functional theory calculation, DFT+U, and hybrid functional HSE06, we revisit the layer dependent electronic structure and magnetic properties of pristine and 3d transition metal Cr doped MoS$_2$ monolayer and multilayers. Our results show that the dopant Cr atoms prefer to stay at nearest neighbor distances. In the multilayers, they prefer to remain in the outermost surface layers. Matching with the experimental band gap, the optimized U parameter we report is 4 eV. The band gap of the Cr doped monolayer is indirect, confirming the experimental observation from photoluminescence experiments. The HSE06 calculation for Cr doped monolayer shows that the band gap of doped Cr MoS$_2$ monolayer is indirect and no magnetism is observed. From the DFT studies, the band gap for the multilayers is indirect, and doping with Cr does not induce magnetic moments in MoS$_2$ layers. The band gap is observed to decrease with the multilayer thickness. The strain induced by substitutional Cr doping at the Mo site transforms the band gap in monolayer MoS$_2$ from direct to indirect. The defect states are produced within the band gap region close to the conduction band minimum.