Zhang Yuting, Chen Xi, Fang Dan, Yan Hao, Wang Dengkui, Wang Xiaohua, Li Jinhua, Zhai Yingjiao, Chu Xueying, Wang Dongbo, Zhao Hongbin, Fang Xuan
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China.
Department of Opto-Electronic Information Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China.
Materials (Basel). 2024 Feb 23;17(5):1024. doi: 10.3390/ma17051024.
To address the most significant environmental challenges, the quest for high-performance gas sensing materials is crucial. Among numerous two-dimensional materials, this study investigates the gas-sensitive capabilities of monolayer As, Sb, and Bi materials. To compare the gas detection abilities of these three materials, we employ first-principles calculations to comprehensively study the adsorption behavior of NO and NO gas molecules on the material surfaces. The results indicate that monolayer Bi material exhibits reasonable adsorption distances, substantial adsorption energies, and significant charge transfer for both NO and NO gases. Therefore, among the materials studied, it demonstrates the best gas detection capability. Furthermore, monolayer As and Sb materials exhibit remarkably high capacities for adsorbing NO and NO gas molecules, firmly interacting with the gas molecules. Gas adsorption induces changes in the material's work function, suggesting the potential application of these two materials as catalysts.
为应对最重大的环境挑战，寻求高性能气体传感材料至关重要。在众多二维材料中，本研究考察了单层砷、锑和铋材料的气敏性能。为比较这三种材料的气体检测能力，我们采用第一性原理计算全面研究了NO和NO₂气体分子在材料表面的吸附行为。结果表明，单层铋材料对NO和NO₂气体均表现出合理的吸附距离、较大的吸附能以及显著的电荷转移。因此，在所研究的材料中，它展现出最佳的气体检测能力。此外，单层砷和锑材料对NO和NO₂气体分子表现出极高的吸附容量，与气体分子牢固相互作用。气体吸附会引起材料功函数的变化，这表明这两种材料作为催化剂具有潜在应用价值。
