Doping engineering of monolayer MSe (M = Ga, In) by high-throughput first-principles calculations

Monolayer gallium selenide (GaSe) and indium selenide (InSe) have demonstrated promise in applications of ultra-thin electronics and optoelectronics. Based on high-throughput first-principles calculations, we investigate the stability and electronic and magnetic properties of substitutionally doped monolayer GaSe and InSe with the aim of broadening their application prospects. Most non-metal dopants from Group A can only be p-type carriers, whereas metals can be both p- and n-type carriers. In addition, considerable magnetism is predicted in GaSe doped with transition metals from periods four to six in groups IVB-VIIIB10, with relatively high binding energies, indicating high potential for spintronic applications. Our findings provide theoretical support for experimentally extending the utilization of metal chalcogenides, such as GaSe and InSe, in spintronic, electronic and optoelectronic applications.