Tuning electronic and magnetic properties of partially hydrogenated graphene by biaxial tensile strain: a computational study

Er Hong Song; Ghafar Ali; Sung Ho Yoo; Qing Jiang; Sung Oh Cho

doi:10.1186/1556-276X-9-491

Tuning electronic and magnetic properties of partially hydrogenated graphene by biaxial tensile strain: a computational study

Nanoscale Res Lett. 2014 Sep 13;9(1):491. doi: 10.1186/1556-276X-9-491. eCollection 2014.

Authors

Er Hong Song¹, Ghafar Ali¹, Sung Ho Yoo¹, Qing Jiang², Sung Oh Cho¹

Affiliations

¹ Department of Nuclear and Quantum Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Republic of Korea.
² Department of Materials Science and Engineering, Jilin University, Changchun 130022, China.

Abstract

Using density functional theory calculations, we have investigated the effects of biaxial tensile strain on the electronic and magnetic properties of partially hydrogenated graphene (PHG) structures. Our study demonstrates that PHG configuration with hexagon vacancies is more energetically favorable than several other types of PHG configurations. In addition, an appropriate biaxial tensile strain can effectively tune the band gap and magnetism of the hydrogenated graphene. The band gap and magnetism of such configurations can be continuously increased when the magnitude of the biaxial tensile strain is increased. This fact that both the band gap and magnetism of partially hydrogenated graphene can be tuned by applying biaxial tensile strain provides a new pathway for the applications of graphene to electronics and photonics.

Keywords: Band gap; Graphene; Magnetism; Strain.