Studying the electronic and phononic structure of penta-graphane. Issue 1 (1st December 2016)

• Record Type: Journal Article
• Authors: Einollahzadeh, Hamideh; Fazeli, Seyed Mahdi; Dariani, Reza Sabet
• Is Part Of: Science and technology of advanced materials. Volume 17:Issue 1(2016)
• Page Start: 610
• Page End: 617
• Publication Date: 2016-12-01
• Subjects: Penta-graphane -- density functional theory -- G0W0 approximation -- band gap -- phonon structure -- specific heat capacity; 60 New topics/Others -- 104 Carbon and related materials; Materials -- Technological innovations -- Periodicals; 620.112
• DOI: 10.1080/14686996.2016.1219970
• Languages: English
• ISSNs: 1468-6996

Abstract

Abstract: In this paper, we theoretically consider a two dimensional nanomaterial which is a form of hydrogenated penta-graphene; we call it penta-graphane. This structure is obtained by adding hydrogen atoms to the sp 2 bonded carbon atoms of penta-graphene. We investigate the thermodynamic and mechanical stability of penta-graphane. We also study the electronic and phononic structure of penta-graphane. Firstly, we use density functional theory with the revised Perdew–Burke–Ernzerhof approximation to compute the band structure. Then one–shot GW (G0 W0 ) approach for estimating accurate band gap is applied. The indirect band gap of penta-graphane is 5.78 eV, which is close to the band gap of diamond. Therefore, this new structure is a good electrical insulator. We also investigate the structural stability of penta-graphane by computing the phonon structure. Finally, we calculate its specific heat capacity from the phonon density of states. Penta-graphane has a high specific heat capacity, and can potentially be used for storing and transferring energy. Abstract :