Adsorption of No2 and h2s on znga2o4(111) thin films: A first-principles density functional theory study

Jen Chuan Tung; Yi Hung Chiang; Ding Yuan Wang; Po Liang Liu

doi:10.3390/app10248822

Adsorption of No₂ and h₂s on znga₂o₄(111) thin films: A first-principles density functional theory study

Jen Chuan Tung, Yi Hung Chiang, Ding Yuan Wang, Po Liang Liu^*

^*Corresponding author for this work

Research output: Contribution to journal › Journal Article › peer-review

10 Scopus citations

Abstract

We performed first-principles total-energy density functional calculations to study the reactions of NO2 and H2S molecules on Ga–Zn–O-terminated ZnGa2O4(111) surfaces. The adsorption reaction and work functions of eight NO2 and H2S adsorption models were examined. The bonding of the nitrogen atom from a single NO2 molecule to the Ga atom of the Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of +0.97 eV. The bond joining the sulfur atom from a single H2S molecule and the Ga atom of Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of −1.66 eV. Both results concur with previously reported experimental observations for ZnGa2O4-based gas sensors.

Original language	English
Article number	8822
Pages (from-to)	1-8
Number of pages	8
Journal	Applied Sciences (Switzerland)
Volume	10
Issue number	24
DOIs	https://doi.org/10.3390/app10248822
State	Published - 02 12 2020
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.

Keywords

First-principles calculations
HS
NO
Work function
ZnGaO

Access to Document

10.3390/app10248822

Cite this

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title = "Adsorption of No2 and h2s on znga2o4(111) thin films: A first-principles density functional theory study",

abstract = "We performed first-principles total-energy density functional calculations to study the reactions of NO2 and H2S molecules on Ga–Zn–O-terminated ZnGa2O4(111) surfaces. The adsorption reaction and work functions of eight NO2 and H2S adsorption models were examined. The bonding of the nitrogen atom from a single NO2 molecule to the Ga atom of the Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of +0.97 eV. The bond joining the sulfur atom from a single H2S molecule and the Ga atom of Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of −1.66 eV. Both results concur with previously reported experimental observations for ZnGa2O4-based gas sensors.",

keywords = "First-principles calculations, HS, NO, Work function, ZnGaO",

author = "Tung, {Jen Chuan} and Chiang, {Yi Hung} and Wang, {Ding Yuan} and Liu, {Po Liang}",

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T2 - A first-principles density functional theory study

AU - Tung, Jen Chuan

AU - Chiang, Yi Hung

AU - Wang, Ding Yuan

AU - Liu, Po Liang

PY - 2020/12/2

Y1 - 2020/12/2

N2 - We performed first-principles total-energy density functional calculations to study the reactions of NO2 and H2S molecules on Ga–Zn–O-terminated ZnGa2O4(111) surfaces. The adsorption reaction and work functions of eight NO2 and H2S adsorption models were examined. The bonding of the nitrogen atom from a single NO2 molecule to the Ga atom of the Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of +0.97 eV. The bond joining the sulfur atom from a single H2S molecule and the Ga atom of Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of −1.66 eV. Both results concur with previously reported experimental observations for ZnGa2O4-based gas sensors.

AB - We performed first-principles total-energy density functional calculations to study the reactions of NO2 and H2S molecules on Ga–Zn–O-terminated ZnGa2O4(111) surfaces. The adsorption reaction and work functions of eight NO2 and H2S adsorption models were examined. The bonding of the nitrogen atom from a single NO2 molecule to the Ga atom of the Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of +0.97 eV. The bond joining the sulfur atom from a single H2S molecule and the Ga atom of Ga–Zn–O-terminated ZnGa2O4(111) surfaces exhibited a maximum work function change of −1.66 eV. Both results concur with previously reported experimental observations for ZnGa2O4-based gas sensors.

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