First-principles study of metals, metalloids and halogens doped monolayer MoSe2 to tune its electronic properties

Abstract

Abstract Owing to their small band-gap characteristics, two-dimensional transition metal dichalcogenides (TMDCs) have garnered a lot of attention. Herein, we studied the electronic as well as structural properties of doped monolayered MoSe2 with different dopants at the selenium (Se) site employing the density functional theory (DFT) using generalized gradient approximation (GGA). To ascertain bonding nature electron localization function (ELF) was used and Phonon spectra computations were done for dynamical stability tests. We systematically explored the electronic properties of monolayer MoSe2 doped with X-atoms (X comprises of metals Li, Be, Al; metalloids B, Si; non-metals (NMs) C, N, P, O and the NM atoms belonging to halogen group (F, Cl). We compared our outcomes with available experimental and other calculated results in the literature. The appearance of impurity lines in the energy gap causes to diminish the band gaps of doped MoSe2. The change in doping site and dopant element results in a significant reduction in the bandgap of doped MoSe2. To gain more insight into the electronic properties of X-doped MoSe2 monolayer, the partial density of states (PDOS) of the dopants and neighbour Mo atoms are attached to the band structures. Our results give pleasing data regarding the optimization of bandgap which shows that halogen dopant provided n-type doping while the rest of the elements provided p-type doping in MoSe2, which helps to understand the electrical conductivity in addition to their utilization in semiconductor and other optoelectronic devices. We are optimistic that the findings in this work will help experimentalists to carry out their research on a real-world application, which will also widen the investigation of transition-metal dichalcogenides (TMDs) in other sectors.