Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation

Journal of Chemical Sciences

Michael Mananghaya1¹ 

[1] Department of Chemical Engineering, De La Salle University, 2401 Taft Ave, Manila 1004 Philippines$$

关键词: Binding energy;    density functional theory;    pyridine defects;    transition metal;    zigzag graphene nanoribbon.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NVZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for enhancing the Sc atom binding to the defects and is thermodynamically favoured. During Sc decoration of ZGNR there is a shift from 0.35 eV small gap semiconductor regime to that of a metal which can be used for band gap tuning by controlled saturation of Sc. ZGNR decorated with Sc can attract H2. Upon saturation of multiple H2 in quasi-molecular fashion, the metallic character is converted to semiconductors of small gap of 0.10 eV, which are predicted to be interesting materials not only for hydrogen storage but also for their band gap engineered properties.

【 授权许可】

Unknown