doi.org
Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials
December 2018 • Tyler J. Smart, Feng Wu, Marco Govoni, Yuan Ping
Defects in two-dimensional (2D) materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are difficult to simulate with conventional first-principles methods, mainly because of the weak and anisotropic dielectric screening caused by the reduced dimensionality. We establish fundamental principles for accurate and efficient calculations of charged defect…