Contrasting properties of hydrogenated and protonated single-layer h-BN from first-principles. (12th January 2018)

• Record Type: Journal Article
• Authors: Zou, Juan; Tang, Li-Ming; Chen, Keqiu; Feng, Yexin
• Is Part Of: Journal of physics. Volume 30:Number 6(2018)
• Publication Date: 2018-01-12
• Subjects: hydrogenation -- protonation -- hexagon boron nitride -- first-principles claculation; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aaa2d7
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: Hydrogenation is an efficient approach to tune the electronic, magnetic and chemical properties of single-layer hexagon boron nitride (h-BN). The relative stabilities and electronic properties of hydrogenated and protonated h-BN sheets are studied by means of density functional theory calculations. H and H + show very contrasting behaviors in chemisorption and clustering on h-BN, in which a single H atom prefers to adsorb on the top site of the boron (B) atom, and more H atoms tend to cluster on both sides of the h-BN layers in an alternating manner; while single H + prefers to stay on the nitrogen (N) atom, and protons are more likely to separate from each other on h-BN. The collective s p 3 bonding feature of H-decorated h-BN lattice plays a key role in stabilizing the H clusters on the h-BN sheet. The non-magnetic H clusters with an even number of H atoms ( N H ) are energetically favored, compared with those with odd N H . Both the binding energy and band gap width vary in an oscillatory way as a function of N H .