First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV

TL;DR

This study uses density functional theory to investigate how doping group IV elements affects the electronic and structural properties of single-walled zigzag boron nitride nanotubes, revealing modifications in band gaps and stability.

Contribution

It provides a detailed first-principles analysis of doping effects on BNNTs, highlighting site-dependent stability and electronic property changes.

Findings

B site doping is more stable than N site doping.

Doping generally turns BNNTs into p-type semiconductors.

Carbon doping at B site maintains different electronic characteristics.

Abstract

In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly modified and treated a dual manner by choosing B or N sites for dopant atoms. Formation energy calculation shows that B site doping is more stable than N site doping. Results also show that all dopants turn the pristine BNNT into a p-type semiconductor except for carbon-doped BNNT at B site.