掺杂硅烯吸附CO分子的第一性原理研究  

First-principles study of CO molecule adsorption on doped silicene

作　　者：殷懿 闫献民 毕应 程琳 YIN Yi;YAN Xian-Min;BI Ying;CHENG Lin(Wugang Industrial Development Co.,Ltd,Wugang 462500,China;School of Science,Zhejiang Sci-Tech University,Hangzhou 310018,China)

机构地区：[1]舞钢实业发展有限责任公司,舞钢462500 [2]浙江理工大学理学院,杭州310018

出　　处：《原子与分子物理学报》2023年第4期43-51,共9页Journal of Atomic and Molecular Physics

基　　金：浙江省自然科学基金(LQ20E010009);国家自然科学基金(1210040567);浙江理工大学基本科研业务费(2021Q050)。

摘　　要：硅烯具有独特的电子、光学、热学、力学以及量子特性,在电子器件、电极材料、储氢材料、催化剂和气体传感器等领域有巨大的潜在应用价值.本文采用基于密度泛函理论的第一性原理计算方法,利用Materials Studio软件中的CASTEP程序包对硅烯与CO分子之间的吸附行为进行了研究.重点研究了硅烯掺杂方式、CO分子吸附构型及硅烯空位缺陷浓度对CO分子吸附的影响,研究结果表明:1)空位缺陷硅烯对CO分子的吸附能力最强;2)碳原子垂直朝向空位缺陷硅烯更有利于CO分子的吸附;3)硅烯对CO分子的吸附能力随其空位浓度的增加显著增强;4)空位硅烯向CO分子转移电荷,电荷转移量与二者的吸附作用强弱呈正相关.该研究可为硅烯基CO气体传感器的设计提供理论指导.Silicene possesses unique electronic, optical, thermal, mechanical and quantum properties, which has great potentical applications in electronic devices, electrode materials, hydrogen storage materials, catalysts and gas sensors. In this paper, the adsorption behavior between silicene and CO molecules was studied by using CASTEP package in the Materials Studio software and the first principle calculation method based on density functional theory. The adsorption effects of silicene doping mode, CO molecular adsorption configurations and vacancy concentrations of silicene on the CO molecules were mainly studied. The results indicated that: 1) Silicene with vacancy defect showed the strongest adsorption capacity for CO molecules. 2) The carbon atom oriented vertically towards the vacancy defect silicene was more favorable for the adsorption of CO molecules. 3) The adsorption capacity of vacancy defect silicene for CO was significantly enhanced with the increase of vacancy concentration. 4) Charges were transferred from vacancy defect silicene to CO molecules, and the amount of these charges was positively correlated with the adsorption strength between vacancy defect silicene and CO molecule. This study can provide theoretical guidance for the design of silicene CO gas sensor.

关 键 词：硅烯 第一性原理计算 CO吸附 传感器 

分 类 号：O561[理学—原子与分子物理]