Vacancy-Driven Electronic Reconstruction in Monolayer PtSe$_2$: Formation Thermodynamics and Charge States

Layered transition metal dichalcogenides are an important platform for two-dimensional materials, where the inevitable intrinsic defects provide new degrees of freedom for tuning their physical properties.

Layered transition metal dichalcogenides are an important platform for two-dimensional materials, where the inevitable intrinsic defects provide new degrees of freedom for tuning their physical properties. Based on first-principles calculations, this work systematically…