Penta-Graphene as a Potential Gas Sensor for NOx Detection.

ABSTRACT: Two-dimensional (2D) penta-graphene (PG) with unique properties that can even outperform graphene is attracting extensive attention because of its promising application in nanoelectronics. Herein, we investigate the electronic and transport properties of monolayer PG with typical small gas molecules, such as CO, CO2, NH3, NO and NO2, to explore the sensing capabilities of this monolayer by using first-principles and non-equilibrium Green's function (NEGF) calculations. The optimal position and mode of adsorbed molecules are determined, and the important role of charge transfer in adsorption stability and the influence of chemical bond formation on the electronic structure of the adsorption system are explored. It is demonstrated that monolayer PG is most preferred for the NOx (x = 1, 2) mo

SUBMITTER: Cheng MQ 

PROVIDER: S-EPMC6730973 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature