CAJ | 학술논문

气体吸附对碳化硅纳米管的电子结构的影响是理解碳化硅纳米管气敏传感器工作机理的基础.基于密度泛函理论,利用CASTEP软件包计算NO2气体吸附前后的碳化硅纳米管的结构及其电子结构.结果表明,NO2气体与碳化硅纳米管间形成了稳定的吸附,并明显的增强了碳化硅纳米管的导电特性.碳化硅纳米管是制备气体传感器的理想材料之一,为开发应用于NO2气体检测的碳化硅纳米管提供必要的理论支持.
기체흡부대탄화규납미관적전자결구적영향시리해탄화규납미관기민전감기공작궤리적기출.기우밀도범함이론,이용CASTEP연건포계산NO2기체흡부전후적탄화규납미관적결구급기전자결구.결과표명,NO2기체여탄화규납미관간형성료은정적흡부,병명현적증강료탄화규납미관적도전특성.탄화규납미관시제비기체전감기적이상재료지일,위개발응용우NO2기체검측적탄화규납미관제공필요적이론지지.
Structure and electronic properties of silicon carbide nanotube(SiCNT) with and without adsorption of NO, are calculated with CASTEP package based on density functional theory.A stable adsorption between nanotube and gas molecule is formed and conductivity of the SiCNT is improved obviously. It is shown that SiCNT is a potential candidate for gas sensors. It is expected to provide a useful guidance in developing SiCNT-based sensors for NO2 molecules.