Abstract
Using density functional theory, we systematically studied the stability, electronic structure and optical properties of two-dimensional ternary nitrides XNY (X = Ti, Zr, Hf; YF, Cl, Br). Through phonon spectrum calculations and ab initio molecular dynamics simulations, we found that XNY is dynamic and thermodynamically stable. The calculated results of cohesive energy indicate the possibility of synthesis experimentally. XNY is a direct band gap semiconductor, and the band gap is larger than the 1.23 eV required for water splitting. In addition, XNY has anisotropic mechanical and optical properties. In addition, XNY has absorption of visible light, and the band-edge arrangement of ZrNF and HfNCl is feasible for water photo oxidation and photo reduction. These comprehensive properties make 2D ternary nitride XNY a candidate material for direction-dependent optoelectronic devices, and it is expected to be applied in the field of photo catalysis.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.