first-principles study*

MoS₂ is an important material for a variety of future electronic and optoelectronic applications. This material shows the atomically layered structure without any dangling bonds, good mobility, high current on/off ratio, large optical absorption. However, stable and controllable achievement of p-type MoS₂, which is prerequisite for most applications, is a still major issue. Using first-principles calculations, we address here the role of strain, for which no experimental evidence of its beneficial effect on the p-doping has been reported and no clear understanding of the mechanism to date. We theoretically predict that strain can enhance several p-dopants, and suppress the formation of sulfur vacancies that could be potential hole compensators.