Abstract
This study employs the density functional theory to verify the electronic structures of covalent triazine frameworks (CTF)/GaS van der Waals heterostructures (vdWhs) in response to parallel strain and the perpendicular external electric field. The CTF/GaS vdWh is an indirect-semiconductor containing a type-II band alignment at an electric field from −1.5 to 1.4 V/Å. Additionally, a semiconductor to metal transition appeared at −1.6 and 1.5 V/Å. Furthermore, the CTF/GaS vdWhs exhibit a direct-semiconductor to indirect-semiconductor transition at −3% parallel strain. These results indicate the ability of CTF/GaS vdWhs in new high-efficiency optoelectronic devices.
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