Theoretical investigation on stability and electronic properties of Janus MoSSe nanotubes for optoelectronic applications

Abstract The Janus MoSSe has attracted much attention since its successful synthetization in experiment. Due to the inversion symmetry breaking in vertical direction, it has an inner-built electric field and has potential applications in many fields such as optoelectronic devices and photocatalysis. Although its two-dimensional form has been widely investigated, the properties of Janus MoSSe nanotube has not been systematically investigated. In this work, we calculated the formation energy and projected band structure of Janus MoSSe nanotube with first principle calculation. Different morphologies such as singe wall nanotube and double wall nanotube are considered. Other factors such as the position of S atom and Se atom and the radius of nanotube are also considered. As last, we proved that the band structure is robust under rotation operation and translation operation. This work will shed some lights on the application of Janus MoSSe nanotube in optoelectronic field.