Shirazi Kharazi T, Safaiee R, Nasresfahani Sh
Faculty of Advanced Technologies, Shiraz University, Shiraz 71454, Iran.
Sh. Nasresfahani, Electrical and Computer Engineering Group, Golpayegan College of Engineering, Isfahan University of Technology, Golpayegan 87717-67498, Iran.
ACS Appl Mater Interfaces. 2024 Nov 6;16(44):60415-60429. doi: 10.1021/acsami.4c10401. Epub 2024 Oct 28.
The success of carbon nanotubes has triggered a great deal of research interest in other one-dimensional nanomaterials with the aim of designing innovative nanostructures with attractive and distinctive attributes for applications in sensing gas molecules and toxic substances. In the present study, first-principles density functional theory calculations were exploited to assess the capability of the small tin oxide cluster (SnO)-decorated (6,0)aluminum nitride (AlN) nanotube for detecting methane(CH) in terms of energetic, structural, and electronic properties. We found that SnO clusters were chemisorbed on the surface of the AlN nanotube due to the considerable adsorption energy and the notable charge transfer from the former to the latter. Further calculations demonstrate that the energy band gap and work function of the AlN nanotube were reduced in the presence of additives. Benefiting from the higher affinity of SnO toward the CH molecule, the SnO-decorated AlN nanotube exhibited the greatest CH adsorption energy. The electrical conductivity increased as the energy band gap and effective mass decreased dramatically. Additionally, the type of SnO-decorated AlN nanotube changed from a p-type semiconductor to an n-type one after adsorbing the CH molecule. Therefore, the SnO-decorated AlN nanotube endows great promise as a thermopower-based, resistance-based, and Seebeck-effect-based CH sensing material.
碳纳米管的成功引发了人们对其他一维纳米材料的大量研究兴趣，旨在设计出具有吸引人且独特属性的创新纳米结构，用于气体分子和有毒物质传感应用。在本研究中，利用第一性原理密度泛函理论计算，从能量、结构和电子性质方面评估了小氧化锡团簇（SnO）修饰的（6,0）氮化铝（AlN）纳米管检测甲烷（CH₄）的能力。我们发现，由于可观的吸附能量以及从前者到后者的显著电荷转移，SnO团簇化学吸附在AlN纳米管表面。进一步计算表明，在存在添加剂的情况下，AlN纳米管的能带隙和功函数降低。得益于SnO对CH₄分子的更高亲和力，SnO修饰的AlN纳米管表现出最大的CH₄吸附能量。随着能带隙和有效质量急剧下降，电导率增加。此外，吸附CH₄分子后，SnO修饰的AlN纳米管类型从p型半导体变为n型半导体。因此，SnO修饰的AlN纳米管作为基于热功率、基于电阻和基于塞贝克效应的CH₄传感材料具有很大的前景。
