Jing-Yun Ren

First-principles study of 3d transition-metal substitution in monolayer WSe2: electronic, magnetic and optical properties

Substitutional transition-metal (TM) doping provides an effective route for tailoring the coupled electronic, magnetic, interfacial, and optical properties of monolayer WSe2. In this work, first-principles calculations within a spin-polarized PBE + U framework were systematically performed for W-site substitution by th...