Density functional theory study of adsorption of organic molecules on ZnO monolayers: Implications for conduction type and electrical characteristics

Lanli Chen; Hongduo Hu; Aiping Wang; Zhihua Xiong; Yuanyuan Cui

Results in Physics (Jan 2024)

Density functional theory study of adsorption of organic molecules on ZnO monolayers: Implications for conduction type and electrical characteristics

Lanli Chen,
Hongduo Hu,
Aiping Wang,
Zhihua Xiong,
Yuanyuan Cui

Affiliations

Lanli Chen: School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003, China; School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China; Corresponding authors at: School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003, China (L. Chen). Key Laboratory for Optoelectronics and Communication of Jiangxi Province, Jiangxi Science & Technology Normal University, Nanchang 330038, China (Z. Xiong)
Hongduo Hu: School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003, China
Aiping Wang: School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China
Zhihua Xiong: Key Laboratory for Optoelectronics and Communication of Jiangxi Province, Jiangxi Science & Technology Normal University, Nanchang 330038, China; Corresponding authors at: School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003, China (L. Chen). Key Laboratory for Optoelectronics and Communication of Jiangxi Province, Jiangxi Science & Technology Normal University, Nanchang 330038, China (Z. Xiong)
Yuanyuan Cui: School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China

Journal volume & issue: Vol. 56
p. 107225

Abstract

Read online

Graphene-like ZnO monolayer, a typical two-dimensional material, has garnered enormous research attention due to its desirable optoelectronic properties and potential broad applications. However, the difficult in fabricating p-type ZnO material is still undergoing. Herein, the atomic and electronic properties of the adsorption of the selected organic molecules including electrophilic molecule tetracyano-p-quinodimethane (TCNQ) and nucleophilic molecule tetrathiafulvalene (TTF) on ZnO monolayers are carried out by the first-principles calculations. The results indicate that the adsorption of TCNQ on the ZnO monolayer leads to typical p-type doping, with a small gap (Ep) between the lowest unoccupied molecular and the valance band maximum with shallow acceptor states in the middle gap. However, the adsorption of TTF can obtain n-type doping of ZnO monolayer with the large gap (En) between the highest occupied molecular and the conduction band minimum with deep donor states. For TCNQ-ZnO monolayer, it exhibits the enhancement absorb in solar energy. There is a considerable charge transfer and strong non-covalent interaction between TCNQ and ZnO monolayer. The work function of TCNQ-ZnO ML is higher than that of pristine ZnO ML. However, the adsorption of TTF can significantly reduce the work function of ZnO ML, turning it into an n-type conduction semiconductor. Additionally, upon the adsorption of organic molecules, the layer thickness and the interlayer coupling as well as the adsorption concentration can modify the band gap of ZnO, and further tune the conduction type of ZnO. Remarkably, applying electric field can alter the number of hole and further greatly tune the electrical characteristic of TCNQ-ZnO ML. The current results can promote the applications of two-dimensional ZnO in nanoelectronics and optoelectronics.

Published in Results in Physics

ISSN: 2211-3797 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics
Website: http://www.journals.elsevier.com/results-in-physics/

About the journal

Abstract

Keywords