Silicene nanoribbons as carbon monoxide nanosensors with molecular resolution

作     者：Tim H. Osborn Amir A. Farajian 

作者机构：Department of Mechanical and Materials Engineering Wright State University Dayton Ohio 45435 USA 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2014年第7卷第7期

页      面：945-952页

核心收录：

学科分类：081705[工学-工业催化] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070203[理学-原子与分子物理] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the National Science Foundation 

主　　题：silicene silicon nanoribbon nanosensor carbon monoxide quantum transport contacts ab initio simulations 

摘      要：Applications based on silicene as grown on substrates are of high interest toward actual utilization of this unique material. Here we explore, from first principles, the nature of carbon monoxide adsorption on semiconducting silicene nanoribbons and the resulting quantum conduction modulation with and without silver contacts for sensing applications. We find that quantum conduction is detectably modified by weak chemisorption of a single CO molecule on a pristine silicene nanoribbon. This modification can be attributed to the charge transfer from CO to the silicene nanoribbon and the deformation induced by the CO chemisorption. Moderate binding energies provide an optimal mix of high detectability and recoverability. With Ag contacts attached to a -1 nm silicene nanoribbon, the interface states mask the conductance modulations caused by CO adsorption, emphasizing length effects for sensor applications. The effects of atmospheric gases--nitrogen, oxygen, carbon dioxide, and water--as well as CO adsorption density and edge-dangling bond defects, on sensor functionality are also investigated. Our results reveal pristine silicene nanoribbons as a promising new sensing material with single molecule resolution.