期刊
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
卷 120, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.physe.2020.114075
关键词
GaN nanosheet; DFT; Adsorption; Doping; NO
资金
- Iran National Science Foundation
- University of Guilan
In this work, the electronic properties of gallium nitride nanosheets (GaNNSs) as a semiconductor can be tuned by transition metals (TM = Ti, Cr, Fe, Ni and Zn) doping for adsorbing of nitric oxide molecule at Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory. Here, five TMs were located instead of Ga or N atoms to increase the adsorption efficiency. The calculated adsorption energies were in the range of -3.36 to -8.81 kcal/mol for pristine GaNNS and -25.50 to -95.92 kcal/mol for TM-doped GaNNS, indicating that TM doping increased the adsorption energy of NO gas. Between the studied complexes, the NO-Cr-N-GaNNS (-95.92 kcal/mol) displayed considerably enhanced adsorption energy relative to the pure GaNNS (-8.81 kcal/mol). The energy gaps which are manipulated by TM doping decreased in the range of 0.06-1.84 eV upon adsorption of NO gas. Thus, the doped GaNNS could be an excellent candidate for removing NO gas from the environment.
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