Tuning electronic and magnetic properties of partially hydrogenated graphene by biaxial tensile strain: a computational
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NANO EXPRESS
Open Access
Tuning electronic and magnetic properties of partially hydrogenated graphene by biaxial tensile strain: a computational study Er Hong Song1, Ghafar Ali1, Sung Ho Yoo1, Qing Jiang2 and Sung Oh Cho1*
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: Graphene; Band gap; Magnetism; Strain
Background Graphene has recently attracted considerable attention owing to its remarkable electronic and structural properties in many emerging application areas such as electronic devices [1-3]. However, graphene exhibits a zero band gap and nonmagnetic behavior, which limits its application in electronics and photonics [4]. Earlier investigations, both theoretically [5-33] and experimentally [34-43], have been made to adjust electronic and magnetic properties of graphene. There are two basic mechanisms cataloged among these schemes, either to disturb the band crossing at Dirac points via breaking the equivalence of the two sublattices of graphene or to transform the carbon hybridization from sp2 into sp3 via chemical functionalization. The first mechanism can be achieved by substrategraphene interaction [5,6,35], applying external electric field [36,37], uniaxial strain [7,8], cutting graphene into nanoribbons [9-11,38] and adsorption of molecules on graphene surface [12-14]. However, the efforts of the abovementioned approaches are limited and can only open a tiny band gap because of the robust π bands of * Correspondence: [email protected] 1 Department of Nuclear and Quantum Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Republic of Korea Full list of author information is available at the end of the article
graphene. Another mechanism can be realized via chemical functionalization of graphene, such as H, F, OH, COOH, and O chemisorbed on either one side or both sides of graphene [15-23]. At present, this approach can induce a large band gap opening of graphene: for example, fully hydrogenated graphene has been shown to be a wide band gap semiconductor [16], whereas half-hydrogenated graphene results in an indirect gap and ferromagnetism [26]. Motivated by the above results, we have carried out a systematic investigation to explore the stability and electronic and magnetic pro
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