@article{Nguyen_Le Vo Phuong Thuan_Tran Yen Mi_2021, title={An ab initio study of small gas molecule adsorption on the edge of N-doped sawtooth penta-graphene nanoribbons}, volume={13}, url={https://www.papersinphysics.org/papersinphysics/article/view/677}, DOI={10.4279/pip.130003}, abstractNote={<p><span class="fontstyle0">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 onto<br>N: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.<br></span></p>}, journal={Papers in Physics}, author={Nguyen, Thanh Tien and Le Vo Phuong Thuan and Tran Yen Mi}, year={2021}, month={May}, pages={130003} }