期刊
APPLIED SURFACE SCIENCE
卷 605, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2022.154716
关键词
Nanoclusters; vdW heterojunction; First-principle; GaN/WS2; Dipole moment
类别
资金
- National Natural Science Foundation of China [11874220, 11974182, 21805137]
- Fundamental Research Funds for the Central Universities [NT2020019]
- Open Fund of Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education [INMD-2020M03]
- Nanjing University of Aeronautics Astronautics [1008-YAH21077]
Metal decoration plays a critical role in the design of optoelectronic properties based on graphitic thin semiconductors. We propose a computational methodology to investigate the influences of metal nanoclusters on the structural and electronic properties of a GaN/WS2 heterojunction. We observe deformation on the GaN side after metal deposition and changes in work function and charge transfer.
Metal decoration plays a critical role in the design of optoelectronic properties based on graphitic thin semiconductors. We propose a computational methodology that highlights the influences of meatal nanoclusters on the structural and electronic properties of single-layered GaN/WS2 vdW heterojunction. The energetic stability of Al clusters adhesion is demonstrated with positive dependence of cluster size. Obvious deformation is observed on GaN side after the deposition. The variation of work function is correlated with single/double dipole moment induced by charge transfer. A localized electric field parallel to surface is generated by Au adsorption, counter to a shallow portrait charge transfer of Ag. The charge density of models of Al clusters is redistributed, accompanied by a degradation of photovoltaic performance of the heterojunction. The GaN side exhibit a salient n-type conductivity after decoration, especially for cases of Al clusters. An impurity level is introduced within the bandgap and broadens as cluster size increases. This provides a handy tool to interpret band alignments and surface sensitization in graphitic semiconductors and buried interfaces.
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