First-principles studies on transport property and adsorption characteristics of trimethylamine on α-MoO3 molecular device

• Published in: Chemical physics letters Vol. 641; pp. 129 - 135
• Main Authors: Deekshitha, M., Nagarajan, V., Chandiramouli, R.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.11.2015
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2015.10.070

•The transport and adsorption properties of TMA on α-MoO3 molecular device are investigated using first-principles.•The density of states gets modified upon adsorption of TMA on α-MoO3 molecular device.•The electron density is found to be more along oxygen sites than in molybdenum sites.•The response of MoO3 base material towards TMA molecule is explored in terms of I–V characteristics. The electronic transport properties and trimethylamine adsorption (TMA) characteristics on MoO3 molecular device are explored using density functional theory (DFT) method via GGA/PBE exchange correlation functional. The density of states spectrum visualizes the localization of charges in MoO3 molecular device upon adsorption of TMA. The transport properties of MoO3 molecular device with adsorption of TMA are studied in terms of transmission spectrum. I–V characteristics of MoO3 molecular device reveal the change in the current upon adsorption of TMA. The present work gives an understanding on MoO3 molecular device, which can be used as an efficient TMA sensor.