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Ali Bahari

Ali Bahari

Academic rank: Professor
ORCID:
Education: PhD.
ScopusId:
HIndex:
Faculty: Science
Address:
Phone: 9112537702

Research

Title
First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV
Type
JournalPaper
Keywords
DFT,BNNT, Electronic properties, Stability
Year
2017
Journal SOLID STATE COMMUNICATIONS
DOI
Researchers Ali Bahari ، Amir Jalalinejad ، Mosahhar Bagheri ، Massoud Amiri

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 HOMOLUMO 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.