期刊
APPLIED SURFACE SCIENCE
卷 494, 期 -, 页码 859-866出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2019.07.218
关键词
Ni-InN monolayer; Small gases; First-principles theory; Chemical sensors
类别
资金
- Fundamental Research Funds for the Central Universities [2018CDYJSY0055]
- China Scholarship Council [201806370041, 201806050143]
- Natural Science Foundation of China [51537009]
Using first-principles theory, we theoretically investigate the most stable doping site of Ni atom on pristine InN monolayer and adsorption behavior of Ni-doped InN (Ni-InN) monolayer upon four noxious gases (NO, CO2, H2S and NH3). Electron localization function (ELF), electron deformation density (EDD) as well as density of state (DOS) are considered to further understand the adsorption behavior of Ni-InN monolayer towards gas molecules. For possible application of our proposed material, work function and band structure of the isolated and gas adsorbed Ni-InN monolayer are analyzed as well. It is found that the Ni dopant prefers to be adsorbed on the pristine InN monolayer at the T-N site with the lowest biding force (E-b) of -3.02 eV. Four gases could be stably adsorbed on the Ni-InN monolayer surface wherein the chemisorption is identified due to the large adsorption energy (E-ad) and charge transfer (Q(T)). ELF, EDD and DOS analyses corroborate the strong chemical interaction between Ni dopant and activated atoms in gas molecules. The band structure analysis provides the sensing mechanism of Ni-InN based resistance-type chemical sensor for detection of such four gaseous species. Our calculations can supply some guidance to explore promising novel gas sensors using group III-V nitrides in the gas-sensing field and environmental monitoring fields.
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