摘要
本文采用第一性原理计算方法系统研究了C_(2)H_(6)和C_(6)H_(6)两种有机气体在氮化铝(AlN)单层及Pt修饰AlN的吸附特性。研究结果表明:对于C_(2)H_(6),当其吸附在本征AlN单层上时,表现出较小的吸附能和电荷转移量,导致AlN单层对C_(2)H_(6)的敏感性较差;在Pt修饰后,AlN单层对C_(2)H_(6)的吸附性能没有明显提高。相比之下,Pt修饰提高了AlN单层对C_(6)H_(6)的吸附能力,Pt修饰AlN对C_(6)H_(6)的吸附能为-0.564 eV,通过带隙和功函数的变化,Pt修饰AlN单层对C_(6)H_(6)表现出更高的灵敏度。此外,适中的吸附能量和在室温下较短的恢复时间(3.45×10^(-4)s)表明,Pt修饰的AlN单层在检测C_(6)H_(6)分子时还具有良好的可重复性。研究为C_(2)H_(6)和C_(6)H_(6)在Pt修饰AlN单层上的吸附行为提供了详细的微观解析,可促进AlN基材料在气敏领域的应用。
This paper systematically studied the adsorption characteristics of C_(2)H_(6)and C_(6)H_(6)on aluminum nitride(AlN)and Pt modified AlN monolayers using first-principles calculations.The research results indicate that,for C_(2)H_(6),intrinsic AlN monolayer exhibits lower adsorption energy and charge transfer amount,resulting in poor sensitivity of AlN monolayer to C_(2)H_(6).Further research has shown that even after Pt modification,the adsorption performance of AlN monolayers for C_(2)H_(6)has not significantly improved.Therefore,AlN is not suitable as a gas sensing material for detecting C_(2)H_(6).In contrast,the adsorption energy of C_(6)H_(6)on Pt modified AlN monolayer is-0.564 eV,indicating that Pt modification enhances the adsorption capacity of AlN monolayers for C_(6)H_(6).In addition,due to changes in bandgap and work function,Pt modified AlN monolayers exhibit higher sensitivity to C_(6)H_(6).More importantly,the moderate adsorption energy and short recovery time at room temperature(3.45×10^(-4)s)indicate that Pt modified AlN monolayers have high sensitivity and good repeatability in detecting C_(6)H_(6)molecules.The research results provide a microscopic explanation for the adsorption behavior of C_(2)H_(6)and C_(6)H_(6)on Pt modified AlN monolayers,promoting the further application of AlN based materials in the field of gas sensing.
作者
莫秋燕
吴家隐
荆涛
MO Qiuyan;WU Jiayin;JING Tao(Big Data Engineering College,Kaili University,Kaili 556011,China;Department of Engineering Technology,Guangdong Polytechnic Institute,Guangdong Open University,Guangzhou 510091,China;School of Science,Kaili University,Kaili 556011,China)
出处
《人工晶体学报》
北大核心
2025年第6期1050-1060,共11页
Journal of Synthetic Crystals
基金
凯里学院一体化科研项目(YTH-XM2025005)
黔东南州科技支撑计划项目(黔东南科合支撑〔2024〕0020号)。
关键词
氮化铝单层
吸附
Pt修饰
第一性原理
电子结构
乙烷
苯
AlN monolayer
adsorption
Pt modify
first-principles
electronic structure
C2H6
C6H6
