Strain Effects in Gallium Nitride Adsorption on Defective and Doped Graphene: First-Principles Calculations

Crystals

Pei-Cheng Ku¹  Sheng Liu²  Zhi-Yin Gan³  Peng Li⁴  Han Yan⁴ 

[1]Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, MI 48109, USA

[2]Institute of Technological Sciences, Wuhan University, Wuhan 430072, China

[3]School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China

[4]School of Mechanical and Electrical Engineering, Wuhan University of Technology, Wuhan 430070, China

关键词: graphene;    gallium nitride;    strain;    first-principles calculation;   

DOI  :  10.3390/cryst8020058

来源: DOAJ

【 摘 要 】

Transferable, low-stress gallium nitride grown on graphene for flexible lighting or display applications may enable next-generation optoelectronic devices. However, the growth of gallium nitride on graphene is challenging. In this study, the adsorptions of initial nucleation process of gallium nitride on graphene were investigated using first-principles calculations based on density functional theory. The adsorption energies and the role of in-plane strains were calculated for different possible configurations of the adatoms on the surfaces of vacancy defect and doped graphene. Compared with the results of the gallium adatom, adsorption of the nitrogen atom on graphene was found to exhibit greater stability. The calculations reveal that the vacancy defect core enhanced the adsorption stability of the adatom on graphene, whereas the incorporation of oxygen impurity greatly reduced the stable adsorption of the gallium and nitrogen adatoms. Furthermore, the calculations of strain showed that the lattice expansion led to increased stability for all adsorption sites and configuration surfaces, except for the nitrogen adatom adsorbed over the gallium atom in Ga-doped graphene. The study presented in this paper may have important implications in understanding gallium nitride growth on graphene.

【 授权许可】

Unknown