Functionalization of α-In2Se3 Monolayer via Adsorption of Small Molecule for Gas Sensing

Functionalization of α-In2Se3 Monolayer via Adsorption of Small Molecule for Gas Sensing

Based on first-principles calculations, the adsorption of NO and NO2 gas molecules on the α-In2Se3 monolayer have been studied. The adsorption configuration, adsorption energy, electronic structure and charge transfer properties are investigated. It is found that the charge transfer processes of NO...

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Bibliographic Details
Main Authors: Zhi Xie, Fugui Yang, Xuee Xu, Rui Lin, Limin Chen
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-09-01
Series:Frontiers in Chemistry
Subjects:
2D materials
first-principles calculation
In2Se3
charge transfer
gas sensor
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00430/full

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