Band gap engineering in penta-graphene by substitutional doping: first-principles calculations

被引:43
作者
Berdiyorov, G. R. [1 ]
Dixit, G. [2 ]
Madjet, M. E. [1 ]
机构
[1] Hamad bin Khalifa Univ, Qatar Environm & Energy Res Inst, Qatar Fdn, Doha, Qatar
[2] Indian Inst Technol, Dept Phys, Mumbai 400076, Maharashtra, India
关键词
penta-graphene; doping; band gap; NITROGEN-DOPED GRAPHENE; BORON; HYDROGENATION;
D O I
10.1088/0953-8984/28/47/475001
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope-penta-graphene (PG)-substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange- correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.
引用
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页数:10
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