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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2025-01-01
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| author | Cheng-Lung Yu Yan-Cheng Lin Sheng-Yuan Jhang Jine-Du Fu Yi-Chen Chen Po-Liang Liu |
| author_facet | Cheng-Lung Yu Yan-Cheng Lin Sheng-Yuan Jhang Jine-Du Fu Yi-Chen Chen Po-Liang Liu |
| author_sort | Cheng-Lung Yu |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-91b60adae05d4d91813263a9d292b548 |
| institution | Kabale University |
| issn | 1424-8220 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
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| spelling | doaj-art-91b60adae05d4d91813263a9d292b5482025-01-24T13:49:18ZengMDPI AGSensors1424-82202025-01-0125254810.3390/s25020548Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio StudiesCheng-Lung Yu0Yan-Cheng Lin1Sheng-Yuan Jhang2Jine-Du Fu3Yi-Chen Chen4Po-Liang Liu5Graduate Institute of Precision Engineering, National Chung Hsing University, No. 145, Xingda Road, Taichung 40227, TaiwanGraduate Institute of Precision Engineering, National Chung Hsing University, No. 145, Xingda Road, Taichung 40227, TaiwanGraduate Institute of Precision Engineering, National Chung Hsing University, No. 145, Xingda Road, Taichung 40227, TaiwanMax Vantage WH Co., Ltd., 7F.-2, No. 936, Sec. 4, Taiwan Blvd., Taichung 40764, TaiwanGraduate Institute of Precision Engineering, National Chung Hsing University, No. 145, Xingda Road, Taichung 40227, TaiwanGraduate Institute of Precision Engineering, National Chung Hsing University, No. 145, Xingda Road, Taichung 40227, TaiwanThis 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.https://www.mdpi.com/1424-8220/25/2/548Ab initio studyZnGa<sub>2</sub>O<sub>4</sub>work function changegas sensor |
| spellingShingle | Cheng-Lung Yu Yan-Cheng Lin Sheng-Yuan Jhang Jine-Du Fu Yi-Chen Chen Po-Liang Liu Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies Sensors Ab initio study ZnGa<sub>2</sub>O<sub>4</sub> work function change gas sensor |
| title | Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies |
| title_full | Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies |
| title_fullStr | Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies |
| title_full_unstemmed | Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies |
| title_short | Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa<sub>2</sub>O<sub>4</sub>(111) via Ab Initio Studies |
| title_sort | novel insights into surface energies and enhanced gas sensing capabilities of znga sub 2 sub o sub 4 sub 111 via ab initio studies |
| topic | Ab initio study ZnGa<sub>2</sub>O<sub>4</sub> work function change gas sensor |
| url | https://www.mdpi.com/1424-8220/25/2/548 |
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