Two-Dimensional Gallium Oxide Monolayer for Gas-Sensing Application
Two-Dimensional Gallium Oxide Monolayer for Gas-Sensing Application
复制标题
用于气敏应用的二维单层氧化镓
DOI：
10.1021/acs.jpclett.1c01393
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Mengyuan Hua
中科院分区：
文献类型：
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作者：
Junlei Zhao;Xinran Huang;Yiheng Yin;Yikai Liao;Haowen Mo;Qingkai Qian;Yuzheng Guo;Xiaolong Chen;Zhaofu Zhang;Mengyuan Hua
报道了一种具有不对称五层构型的二维Ga2O3单分子膜，它是一种具有良好稳定性和应变可调性的新型二维材料。这种不同寻常的不对称结构为通过使用选定的表面取向来提高气体传感器的选择性和灵敏度开辟了新的可能性。本文通过第一性原理计算，系统地研究了O2、CO2、CO、SO2、NO2、H2S、NO、NH3和H2O等9种分子气体在二维Ga2O3单分子膜上的表面吸附。体系的本征偶极子导致了不同的吸附能和不同的电子结构变化。电子结构分析和电荷输运计算表明，二维Ga2O3单分子膜作为一种具有高灵敏度和可调谐吸附能的室温NO气敏器件具有潜在的应用前景。
A two-dimensional (2D) Ga2O3monolayer with an asymmetric quintuple-layer configuration was reported as a novel 2D material with excellent stability and strain tunability. This unusual asymmetrical structure opens up new possibilities for improving the selectivity and sensitivity of gas sensors by using selected surface orientations. In this study, the surface adsorptions of nine molecular gases, namely, O2, CO2, CO, SO2, NO2, H2S, NO, NH3, and H2O, on the 2D Ga2O3monolayer are systematically investigated through first-principles calculations. The intrinsic dipole of the system leads to different adsorption energies and changes in the electronic structures between the top- and bottom-surface adsorptions. Analyses of electronic structures and charge transport calculations indicate a potential application of the 2D Ga2O3monolayer as a room-temperature NO gas-sensing device with high sensitivity and tunable adsorption energy using plenary strain-induced lattice distortion.