Open AccessDFT analysis of crystal polarity on graphene surface
Author(s) -
Юрий Сергеевич Бердников
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2015/1/012105
Subject(s) - wurtzite crystal structure , polarity (international relations) , graphene , materials science , polar , piezoelectricity , density functional theory , substrate (aquarium) , nanostructure , ab initio , nanowire , condensed matter physics , nanotechnology , optoelectronics , chemical physics , computational chemistry , chemistry , physics , zinc , quantum mechanics , biochemistry , oceanography , organic chemistry , geology , metallurgy , composite material , cell
We report an ab-initio study of the preferred polarity for wurtzite GaN nanostructures on virtual graphene substrates. By means of the density functional theory analysis we show that N-polar nanostructures on graphene are energetically favorable in comparison to Ga-polar. These finding are in agreement with experimentally observed N-polarity of wurtzite GaN nanowires grown on graphene substrate. We believe that the revealed polarity preference is of importance for piezoelectric and optoelectronic device design.