Band offset engineering in C-functionalized boronitrene

Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya; Obodo, J.T.

dc.contributor.author	Obodo, K.O. (Kingsley Onyebuchi)
dc.contributor.author	Chetty, Nithaya
dc.contributor.author	Obodo, J.T.
dc.date.accessioned	2017-02-09T08:16:08Z
dc.date.issued	2017-02
dc.description.abstract	Using density functional theory within the generalized gradient approximation (GGA), we explore the elastic and electronic properties of monolayer boronitrene containing a double line of substituted carbon atoms. This C-functionalized boronitrene structure, referred to as BN/C zigzag-short, has a significantly reduced band gap of about 1.79 eV due to the presence of carbon in the lattice but shows no significant change in its elastic properties compared to pristine boronitrene. The effect of strain on the band offset is explored for various applied strains. It is shown that the band offset changes significantly as a function of biaxial and uniaxial strain, opening an avenue for band offset engineering.	en_ZA
dc.description.department	Physics	en_ZA
dc.description.embargo	2018-02-28
dc.description.librarian	hb2017	en_ZA
dc.description.sponsorship	The National Research Foundation, South Africa through the University of Pretoria and University of South Africa.	en_ZA
dc.description.uri	http://www.elsevier.com/locate/com/matsci	en_ZA
dc.identifier.citation	Obodo, KO, Chetty, N & Obodo, JT 2017, 'Band offset engineering in C-functionalized boronitrene', Computational Materials Science, vol. 128, pp. 373-378.	en_ZA
dc.identifier.issn	0927-0256 (print)
dc.identifier.issn	1879-0801 (online)
dc.identifier.other	10.1016/j.commatsci.2016.11.046
dc.identifier.uri	http://hdl.handle.net/2263/58944
dc.language.iso	en	en_ZA
dc.publisher	Elsevier	en_ZA
dc.rights	© 2016 Elsevier B.V. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. A definitive version was subsequently published in Computational Materials Science, vol. 128, pp. 373-378, 2017. doi : 10.1016/j.commatsci.2016.11.046.	en_ZA
dc.subject	Boronitrene	en_ZA
dc.subject	Strain	en_ZA
dc.subject	Electronic properties	en_ZA
dc.subject	Zigzag short boronitrene	en_ZA
dc.subject	Generalized gradient approximation (GGA)	en_ZA
dc.title	Band offset engineering in C-functionalized boronitrene	en_ZA
dc.type	Postprint Article	en_ZA