Programme

P.69 -- Poster, VCTP-45

Date: Wednesday, 14 October 2020

Time: 08:30 - 10:00

Online presentation

Adsorption of Gas Molecules on Sawtooth Penta-Graphene Nanoribbon

Le Vo Phương Thuan (1), Nguyen Thi Pha (1, 2), Pham Thi Bich Thao (1), and Nguyen Thanh Tien (1)

(1) Department of Physics, College of Natural Science, Can Tho University, (2) Nguyen Viet Hong High School, Ninh Kieu District, Can Tho City.

We have studied the adsorption of gas molecules (CO, CO2, and NH3) on the surface and the edge of Sawtooth Penta-Graphene Nanoribbon (SSPGNR) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, density of states, and electron difference density are obtained. We find that the adsorption of CO and CO2 on SSPGNR show chemical adsorption properties, meanwhile the adsorption of NH3 shows physical adsorption properties. The current voltage (I–V) characteristics have also been investigated using non-equilibrium green’s function (NEGF) approach. The results indicate towards gas molecules have little effect on modifying the conductance of SSPGNR. We also studied to compare the absorption capacity NH3 on SSPGNR at possible absorption sites. Quantum transport calculations further indicate that NH3 molecules can be detected by the SSPGNR-based sensor.

Presenter: Nguyen Thanh Tien

Presentation file: