Tuning the optical response in carbon doped boron nitride nanodots

被引：16
作者：
Mokkath, Junais Habeeb [1 ]
Schwingenschloegl, Udo [1 ]
机构：
[1] King Abdullah Univ Sci & Technol, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia
来源：
JOURNAL OF MATERIALS CHEMISTRY C | 2014年 / 2卷 / 39期
关键词：
DENSITY-FUNCTIONAL THEORY; SOLAR-CELLS; ENERGY; NANORIBBONS; NANOSHEETS; MOLECULES; GRAPHENE; TDDFT;
D O I：
10.1039/c4tc01640h
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Time dependent density functional theory and the hybrid B3LYP functional are used to investigate the structural and optical properties of pristine and carbon doped hexagonal boron nitride nanodots. In agreement with recent experiments, the embedded carbon atoms are found to favor nucleation. Our results demonstrate that carbon clusters of different shapes promote an early onset of absorption by generating in-gap states. The nanodots are interesting for opto-electronics due to their tunable optical response in a wide energy window. We identify cluster sizes and shapes with optimal conversion efficiency for solar radiation and a wide absorption range form infrared to ultraviolet.
引用
收藏
页码：8322 / 8327
页数：6
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