Abstract
Adsorption of the toxic gas molecules carbon monoxide (CO), carbon dioxide (CO2) and ammonia (NH3 ) on the edge of N-doped sawtooth penta-graphene nanoribbons (N:SSPGNRs) was studied using first-principles methods. Basing our study on density functional theory (DFT), we investigated adsorption configurations, adsorption energy, charge transfer, and the electronic properties of CO-, CO2 - and NH3- adsorbed ontoN:SSPGNRs. We found that CO and CO2 are chemisorbed on the edge of N:SSPGNR, while NH3 is physisorbed. Current-voltage (I–V) characteristics were also investigated using the non-equilibrium Green’s function (NEGF) approach. Gas molecules can modify the current of a device based on N:SSPGNRs. The results indicate the potential of using N:SSPGNRs for detection of these toxic gas molecules.
Highlights
Detecting gas molecules using semiconductor gas sensors is important for agriculture, chemical controls, environmental monitoring, and medical applications [1, 2]
Basing our study on density functional theory (DFT), we investigated adsorption configurations, adsorption energy, charge transfer, and the electronic properties of carbon monoxide (CO), CO2- and NH3- adsorbed onto N:sawtooth-sawtooth PGNR (SSPGNR)
We found that CO and CO2 are chemisorbed on the edge of N:SSPGNR, while NH3 is physisorbed
Summary
Detecting gas molecules using semiconductor gas sensors is important for agriculture, chemical controls, environmental monitoring, and medical applications [1, 2]. PGNR receives major attention in semiconductor material science since its energy band gap can be controlled effectively in many ways, such as by applying an electric field and bending [29], doping [30, 31], and edge termination [32, 33]. SSPGNR can provide prior adsorption sites at its edges, which can serve as ideal gas sensor materials. In this study, using DFT and NEGF methods we investigate theoretically the electronic and transport properties of N:SSPGNR when gas molecules (CO, CO2 and NH3) are adsorbed on their edge. The paper is organized as follows: the subject and research objectives are presented in the introduction section; in section II the computational methods are discussed; section III contains the results and discussion of the electronic and transport properties of N:SSPGNR with the adsorbed. Gas molecules on the edge; in section IV the conclusions are presented
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