氮化硼
兴奋剂
半导体
硼
材料科学
吸附
杂质
电导率
密度泛函理论
氟
电子结构
氮化物
化学物理
类型(生物学)
计算化学
结晶学
纳米技术
化学
物理化学
光电子学
有机化学
冶金
图层(电子)
生物
生态学
作者
Hongjun Xiang,Jinlong Yang,Jie Hou,Qingshi Zhu
摘要
The structural and electronic properties of fluorine (F)-doped BN nanotubes (BNNTs) are studied using density functional methods. Our results indicate that F atoms prefer to substitute N atoms, resulting in substantial changes of BN layers. However, F substitutional doping results in no shallow impurity states. The adsorption of F atoms on B sites is more stable than that on N sites. BNNTs with adsorbed F atoms are p-type semiconductors, suggesting the electronic conduction in F-doped multiwalled BNNTs with large conductivity observed experimentally might be of p-type due to the adsorbed F atoms, but not n-type as supposed before.
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