Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies

Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies

This study investigates the surface energies and work function changes in ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces with different atomic terminations using ab initio density functional theory. It explores the interactions of gas molecules such as NO, NO<sub>2</sub...

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Bibliographic Details
Main Authors: Cheng-Lung Yu, Yan-Cheng Lin, Sheng-Yuan Jhang, Jine-Du Fu, Yi-Chen Chen, Po-Liang Liu
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Sensors
Subjects:
Ab initio study
ZnGa<sub>2</sub>O<sub>4</sub>
work function change
gas sensor
Online Access:https://www.mdpi.com/1424-8220/25/2/548
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Summary:This study investigates the surface energies and work function changes in ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces with different atomic terminations using ab initio density functional theory. It explores the interactions of gas molecules such as NO, NO<sub>2</sub>, and CH<sub>3</sub>COCH<sub>3</sub> with Ga-terminated, O-terminated, and Ga-Zn-O-terminated surfaces. This study reveals previously unreported insights into how O-terminated surfaces exhibit enhanced reactivity with NO, resulting in significant work function changes of +6.42 eV. In contrast, Ga-terminated surfaces demonstrate novel interactions with oxidizing gases, particularly NO<sub>2</sub>, with a notable reduction in work function change of −1.63 eV, offering potential gas sensor technology advancements. Particularly notable is the Ga-Zn-O-terminated surface, which presents mixed characteristics influenced by the interplay of oxygen and metallic elements (gallium and zinc), leading to substantial work function changes of +4.97 eV for NO and +1.82 eV for NO<sub>2</sub>, thereby significantly enhancing sensitivity. This study unveils the previously unexplored roles of Ga-Zn-O-terminated ZnGa<sub>2</sub>O<sub>4</sub> surfaces in optimizing semiconductor-based gas sensors, offering both oxidative and reductive potentials and making them versatile for diverse applications.
ISSN:1424-8220

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