Are fluorinated BN nanotubes n-type semiconductors?

TL;DR

This study uses density functional theory to analyze fluorine doping in BN nanotubes, revealing that F adsorption leads to p-type behavior rather than the previously assumed n-type conduction.

Contribution

It provides new insights into the electronic properties of fluorine-doped BN nanotubes, showing that F adsorption causes p-type semiconducting behavior instead of n-type.

Findings

F atoms prefer N site substitution but do not create shallow impurity states.

F adsorption on B sites is more stable than on N sites.

F-doped BNNTs exhibit p-type semiconducting behavior.

Abstract

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.