Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure. 2021

Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing, China.

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 Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 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.

UI MeSH Term Description Entries

Related Publications

Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
January 2019, Beilstein journal of nanotechnology,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
May 2024, Journal of molecular modeling,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
May 2007, Journal of physics. Condensed matter : an Institute of Physics journal,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
March 2018, Journal of physics. Condensed matter : an Institute of Physics journal,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
September 2014, The journal of physical chemistry. A,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
October 2019, RSC advances,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
December 2020, ACS omega,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
September 2018, ACS applied materials & interfaces,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
September 2019, Chemical science,
Kai Ren, and Ruxin Zheng, and Junbin Lou, and Jin Yu, and Qingyun Sun, and Jianping Li
October 2018, Materials (Basel, Switzerland),
Copied contents to your clipboard!