Workflow from Scientific Research

Theoretical demonstration of design workflow for rational heterojunction structures between Zn and ZnS(111) and/or ZnF2(111) with preferred orientations of Zn (Top row). Yellow and blue balls denote the sulfur and fluorine atoms, respectively. ZnF2(111) and ZnS(111) surfaces can minimize the lattice mismatching to form the most stable heterojunctions with chemical bonds of ZnF and ZnS by five different Zn planes ((100), (101), (102), (103), (002)), based on the experimental XRD result in (a). (Bottom row).

DOI