First-principles study of the role of strain and hydrogenation on C3N. (August 2018)

• Record Type: Journal Article
• Authors: Wang, Dandan; Bao, Yu; Wu, Tongshun; Gan, Shiyu; Han, Dongxue; Niu, Li
• Is Part Of: Carbon. Volume 134(2018)
• Page Start: 22
• Page End: 28
• Publication Date: 2018-08
• Subjects: C3N -- Strain effect -- Hydrogenation -- First-principles study; Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2018.03.068
• Languages: English
• ISSNs: 0008-6223

Abstract

Abstract: C3 N has been synthesized recently and demonstrated to possess specific physical and chemical properties. In this work, we investigated the strain effect on it's electronic and phonon properties and on the adsorption property of Li atom through first-principles calculations. Phonon dispersions demonstrate that the crystal structure of C3 N is dynamical stable under tensile strain up to 14%. Calculation results show that C3 N is always an indirect gap semiconductor as the applied tensile strain is 0%–12% and the band gap reaches its maximum at strain = 9%. While when strain is 13% and 14%, C3 N become metallic. Li atom prefers to occupy the C-C hexagonal sites on C3 N surface with a diffusion barrier of 0.43eV and the adsorption energies of different adsorption configurations increase with strain. What's more, phonon dispersion calculations and ab initio molecular dynamics simulations reveal that the fully hydrogenated extension of C3 N, C3 NH3 has two stable conformations, in which one is an indirect semiconductor with band gap of 4.09eV while the other possesses a direct band gap of 2.88eV suitable for photocatalytic application. The strained and hydrogenated C3 N with diverse structures and electronic properties provide new prospects in the applications of lithium ion batteries and photoelectrochemistry. Graphical abstract: Hydrogenated and strain modulated C3 N monolayer. It is possible to modify the electronic properties and adsorption properties of Li atom on C3 N monolayer by applying hydrogentation and inplane strain field. Image 1