Volume 18, Issue 2 ((Iranian Journal of Physics Research,Summer 2018)                   IJPR 2018, 18(2): 313-320 | Back to browse issues page

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marsusi F, monavari S M. Engineering energy gap of the carbon saturated nanowire and investigation of ammonia molecule doping effects by using initial calculations (Ab initio).. IJPR. 2018; 18 (2) :313-320
URL: http://ijpr.iut.ac.ir/article-1-2347-en.html
Department of Physics, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran. , marsusifarah@gmail.com
Abstract:   (946 Views)

In this paper size effects, growth orientation and also doping by Ammonia molecule (NH3) on the carbon nanowire properties with saturated diamond structure by (DNw:H) have been investigated. This study was carried out using DFT theory and Kohn-Sham equation by self-consistent field (SCF) that performed by local density approximation (LDA). The nanowires morphology is cylindrical with [111] growth orientation and their lateral surface was saturated by hydrogen atoms. The results show that band gap of these nanowires is smaller to bulk diamond due to high surface to volume ratio and formation surface level. The results of ammonia molecule doping with carbon surface atoms at saturated diamond nanowire in [100] orientation lead to decrease in band gap until nanowire converted into a n-type semiconductor.

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Type of Study: Research | Subject: Condensed Matter Physics

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