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Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Saleem Ayaz, Khan, Auluck, S.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Royal Society of Chemistry 2014
Subjects:
Electronic band structure
Carbon nitride
DFT calculation
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35046
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spelling my.unimap-350462014-06-04T03:16:25Z Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan Auluck, S. maalidph@yahoo.co.uk Electronic band structure Carbon nitride DFT calculation Link to publisher's homepage at http://www.rsc.org/ The state-of-the-art all-electron full potential linear augmented plane wave based on density functional theory was applied for calculating the structural, electronic band structure, effective mass, density of state, and valence electron charge density of AA- and AB-stacking of carbon nitride (C3N4). Calculations were performed using four schemes, namely local density approximation (LDA-CA) by Ceperley–Alder, generalized gradient approximation developed by Perdew Burke and Ernzerhof (GGA-PBE), Engel–Vosko generalized gradient approximation (EV-GGA) and the recently developed modified Becke–Johnson (mBJ) potentials. The calculated band structure and total density of states verify the semiconducting nature of the two configurations with band gap of about 2.589 eV and 2.990 eV for AA- and AB-stacking of C3N4. The effective mass ratio of electron, heavy hole and light hole were calculated for both AA- and AB-stacking. The upper valence band in AB-stacking is much flatter as compared to AA-stacking, and elucidates a dramatic increase in the effective mass ratio of heavy holes which cause a reduction in group velocity of the wave packet and consequently decrease the mobility of the charge carrier. The partial density of state shows the variation in the orbital state and its strength as one moves from AA- to AB-stacking. The strong hybridization among the orbitals of both stacking (AA- and AB-) shows covalent nature of the bonds. The calculated valence electron charge density contour shows the prevailing covalent nature of C and N bonds with negligible percentage (8.08%) of ionicity. 2014-06-04T03:16:25Z 2014-06-04T03:16:25Z 2014-01 Article RSC Advances, vol.14, 2014, pages 6957-6964 2046-2069 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35046 http://pubs.rsc.org/en/content/articlelanding/2014/ra/c3ra47130f#!divAbstract 10.1039/C3RA47130F en Royal Society of Chemistry
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Electronic band structure
Carbon nitride
DFT calculation
spellingShingle Electronic band structure
Carbon nitride
DFT calculation
Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
Auluck, S.
Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
description Link to publisher's homepage at http://www.rsc.org/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
Auluck, S.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
Auluck, S.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
title_short Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
title_full Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
title_fullStr Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
title_full_unstemmed Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
title_sort electronic band structure and specific features of aa- and ab-stacking of carbon nitride (c₃n₄): dft calculation
publisher Royal Society of Chemistry
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35046
_version_ 1643797685169291264
score 13.214268

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