Jinying Li

Strain‐Mediated Electronic Structure Reconstruction of Frenkel Defects in Monolayer MoSe 2 : A First‐Principles Study

ABSTRACT Using first‐principles DFT, we investigate the synergistic modulation of the electronic structure of monolayer MoSe 2 by biaxial strain and Frenkel defects for electrocatalytic hydrogen evolution. A biaxial compressive strain of −4% lowers the Frenkel defect formation en...