Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa₂O₄(111) via Ab Initio Studies.

ABSTRACT: This study investigates the surface energies and work function changes in ZnGa₂O₄(111) surfaces with different atomic terminations using ab initio density functional theory. It explores the interactions of gas molecules such as NO, NO₂, and CH₃COCH₃ 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 NO₂, with a notable reduction in work function change of -1.63 eV, offering potential gas sensor technology advancements. Particularly no

SUBMITTER: Yu CL 

PROVIDER: S-EPMC11768928 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature