Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles study
The successive realization of two-dimensional (2D) material sensors to detect diverse gas molecules motivates us to take the first-principles calculations to investigate the adsorption of typical gases molecules (such as NO, NO2, NH3, SO2, H2O, CO2 and CO) on a 2D chromium phosphorus (CrP) monolayer...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-01-01
|
| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379721010755 |
| _version_ | 1819098096171220992 |
|---|---|
| author | Zi-Han Yang Jian-Hua Ren Tao Huang Wei-Qing Huang Wang-Yu Hu Gui-Fang Huang |
| author_facet | Zi-Han Yang Jian-Hua Ren Tao Huang Wei-Qing Huang Wang-Yu Hu Gui-Fang Huang |
| author_sort | Zi-Han Yang |
| collection | DOAJ |
| description | The successive realization of two-dimensional (2D) material sensors to detect diverse gas molecules motivates us to take the first-principles calculations to investigate the adsorption of typical gases molecules (such as NO, NO2, NH3, SO2, H2O, CO2 and CO) on a 2D chromium phosphorus (CrP) monolayer. The adsorption energies are calculated after determining the optimum adsorption location and orientation of these molecules on the CrP monolayer surface. The results display that there is appropriate adsorption strength and obvious charge transfer between the 2D CrP monolayer and NOx (x = 1,2) molecules, indicating that the CrP monolayer is preferable adsorption ability towards NOx. The current–voltage (I-V) curves of the NOx-adsorbed CrP monolayer are further investigated by the nonequilibrium Green's function (NEGF) method. Before and after adsorption of NOx on the CrP monolayer, the transport characteristics show apparent response with a significant change of I-V curves, indicating that the CrP monolayer is a candidate material for high selectivity and sensitivity NOx sensor. These results demonstrate that the CrP monolayer has excellent sensing performance, close to or even better than other 2D materials like phosphorene and Ga-doped graphene, which makes it a potential gas sensor for NOx. |
| first_indexed | 2024-12-22T00:25:33Z |
| format | Article |
| id | doaj.art-a6579887dfda48dba97fe41e17c1f328 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-22T00:25:33Z |
| publishDate | 2022-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-a6579887dfda48dba97fe41e17c1f3282022-12-21T18:45:03ZengElsevierResults in Physics2211-37972022-01-0132105100Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles studyZi-Han Yang0Jian-Hua Ren1Tao Huang2Wei-Qing Huang3Wang-Yu Hu4Gui-Fang Huang5Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, ChinaDepartment of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, ChinaDepartment of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, ChinaDepartment of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China; Corresponding authors.School of Materials Science and Engineering, Hunan University, Changsha 410082, ChinaDepartment of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China; Corresponding authors.The successive realization of two-dimensional (2D) material sensors to detect diverse gas molecules motivates us to take the first-principles calculations to investigate the adsorption of typical gases molecules (such as NO, NO2, NH3, SO2, H2O, CO2 and CO) on a 2D chromium phosphorus (CrP) monolayer. The adsorption energies are calculated after determining the optimum adsorption location and orientation of these molecules on the CrP monolayer surface. The results display that there is appropriate adsorption strength and obvious charge transfer between the 2D CrP monolayer and NOx (x = 1,2) molecules, indicating that the CrP monolayer is preferable adsorption ability towards NOx. The current–voltage (I-V) curves of the NOx-adsorbed CrP monolayer are further investigated by the nonequilibrium Green's function (NEGF) method. Before and after adsorption of NOx on the CrP monolayer, the transport characteristics show apparent response with a significant change of I-V curves, indicating that the CrP monolayer is a candidate material for high selectivity and sensitivity NOx sensor. These results demonstrate that the CrP monolayer has excellent sensing performance, close to or even better than other 2D materials like phosphorene and Ga-doped graphene, which makes it a potential gas sensor for NOx.http://www.sciencedirect.com/science/article/pii/S2211379721010755CrP monolayerAdsorptionNOx molecules sensorFirst-principles calculations |
| spellingShingle | Zi-Han Yang Jian-Hua Ren Tao Huang Wei-Qing Huang Wang-Yu Hu Gui-Fang Huang Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles study Results in Physics CrP monolayer Adsorption NOx molecules sensor First-principles calculations |
| title | Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles study |
| title_full | Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles study |
| title_fullStr | Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles study |
| title_full_unstemmed | Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles study |
| title_short | Two-dimensional chromium phosphorus monolayer based gas sensors to detect NOx: A first-principles study |
| title_sort | two dimensional chromium phosphorus monolayer based gas sensors to detect nox a first principles study |
| topic | CrP monolayer Adsorption NOx molecules sensor First-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2211379721010755 |
| work_keys_str_mv | AT zihanyang twodimensionalchromiumphosphorusmonolayerbasedgassensorstodetectnoxafirstprinciplesstudy AT jianhuaren twodimensionalchromiumphosphorusmonolayerbasedgassensorstodetectnoxafirstprinciplesstudy AT taohuang twodimensionalchromiumphosphorusmonolayerbasedgassensorstodetectnoxafirstprinciplesstudy AT weiqinghuang twodimensionalchromiumphosphorusmonolayerbasedgassensorstodetectnoxafirstprinciplesstudy AT wangyuhu twodimensionalchromiumphosphorusmonolayerbasedgassensorstodetectnoxafirstprinciplesstudy AT guifanghuang twodimensionalchromiumphosphorusmonolayerbasedgassensorstodetectnoxafirstprinciplesstudy |