Engineering energy gap of the carbon saturated nanowire and investigating the ammonia molecule doping effects by using the initial calculations (Ab initio)

Marsusi, F; Monavari, S M

doi:10.29252/ijpr.19.2.241

Engineering energy gap of the carbon saturated nanowire and investigating the ammonia molecule doping effects by using the initial calculations (Ab initio)

Authors

F marsusi

S M monavari

https://doi.org/10.29252/ijpr.19.2.241

Abstract

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.

Keywords

Dopant

Ammonia

Diamond

cut of energy

growth orientation

self-consistent field

density of states

quantum confinement

band gap

nanowire

density functional theory

1. G A Mansoori, “Advances in atomic & molecular nanotechnology”, United Nations Tech Monitor, UN-APCTT Tech Monitor, 53 (2002) 59.‌
2. D Appell, “Nanotechnology: Wired for Success”, ed: Nature Publishing Group (2002) 553.
3. K E Drexler et al., “Nanosystems: Molecular Machinery, Manufacturing, and Computation”, John Wiley & Sons, Inc (1992).‌
4. T Mikolajick, et al., Physica Status Solidi (RRL)-Rapid Research Letters 7 (10) (2013) 793.
5. S Ijima, Nature 345 (1991) 56.
6. A Hirsch, Nature Mater 9 (11) (2010) 868.
7. Hsu, Chih-Hsun, et al., Nano Letters 10 (9) (2010)‌ 3272.
8. S Koizumi, K Watanabe, F Hasegawa, and H Kanda, Science 27 Issue 3 (4) (2001) 227.
9. A Shenderova, V V Zhirnov, and D W Brenner, Critical Reviews in Solid State and Material Sciences 27 (3-4) (2002) 227.
10. Yu, Yuan, Liangzhuan Wu, and Jinfang Zhi, Angewandte Chemie International Edition 53 (52) (2014) 14326.
11. A S Barnard, S P Russo, and I K Snook, Physical Review B The American Physical Society, 68 (23) (2003) 235407.‌
12. N W Ashcroft and N D Mermin, “Solid State Physics”, Philadelphia, Saunders College (1976) 156.
13. W Kohn and L J Sham, Physical Review 140, 4 A (1965) 1133.‌
14. A S Barnard, S P Russo, and I K Snook, Surface Science 538 (3) (2003) 204.