STRUCTURAL AND ELECTRONIC PROPERTIES OF 2D MOS2 DOPED WITH SELECTED 3d TRANSITION METALS: A DFT STUDY

2D Molybdenum Disulfide (MoS₂) has aroused a lot of intense interest in the recent past, due to the modification capabilities in its structural and electronic properties following the substitutional doping with 3d transition metals. Limited studies exist that have explored transition metal dopants as possible optimization route towards tuning of 2D MoS₂ in order to achieve superior structural and electronic properties. In this study, Density Functional Theory has been used to investigate the structural and electronic properties of 2D MoS2 doped with Ti, Fe, Cu, Zn and Cd maintained at a concentration of 2.38% to ensure minimal distortion of structure and stability. Results show negligible changes in lattice constants after substituting the Mo atom with the 3d transitional metal dopants. Further, the energy band gap of 2D MoS₂ doped with Ti was found to widen by 6.59% compared to pristine while those doped with Cu, Zn and Cd was found to introduce new states at the edges of valence and conduction bands resulting in band gap narrowing. 2D MoS₂ doped with Fe was found to introduce metallic character. Therefore, judicious introduction of dopants in 2D MoS₂ can yield in realization of devices for wide range of applications.