AUTHOR=Ren Kai , Zheng Ruxin , Lou Junbin , Yu Jin , Sun Qingyun , Li Jianping 

TITLE=Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

JOURNAL=Frontiers in Chemistry

VOLUME=9

YEAR=2021

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.796695

DOI=10.3389/fchem.2021.796695

ISSN=2296-2646

ABSTRACT=<p>Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr<sub>2</sub>CO<sub>2</sub> monolayers are studied by first-principles simulation. It is found that AlN/Zr<sub>2</sub>CO<sub>2</sub> heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr<sub>2</sub>CO<sub>2</sub> heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr<sub>2</sub>CO<sub>2</sub> monolayer is calculated as 0.1603 |<italic>e</italic>| in the heterostructure, and the potential of AlN/Zr<sub>2</sub>CO<sub>2</sub> heterostructure decreased by 0.663 eV from AlN layer to Zr<sub>2</sub>CO<sub>2</sub> layer. Beisdes, the AlN/Zr<sub>2</sub>CO<sub>2</sub> vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.</p>