The Features of Phase Stability of GaN and AlN Films at Nanolevel

Nanomaterials

PavelB. Sorokin¹  SergeyV. Erohin¹  IlyaV. Chepkasov¹ 

[1] National University of Science and Technology “MISIS”, Leninsky Prospect 4, 119049 Moscow, Russia;

关键词: GaN;    AlN;    wurtzite;    body-centered-tetragonal phase;   

DOI  :  10.3390/nano11010008

来源: DOAJ

【 摘 要 】

Recently, two-dimensional gallium and aluminum nitrides have triggered a vast interest in their tunable optical and electronic properties. Continuation of this research requires a detailed understanding of their atomic structure. Here, by using first-principles calculations we reported a systematic study of phase stability of 2D-GaN and 2D-AlN. We showed that the films undergo a phase transition from a graphene-like to a wurtzite structure with a thickness increase, whereas the early reported body-centered-tetragonal phase requires specific conditions for stabilization. Additionally, we studied how the functionalization of the surface can modify the film structure as exemplified by hydrogenation.

【 授权许可】

Unknown