Song Er Hong, Ali Ghafar, Yoo Sung Ho, Jiang Qing, Cho Sung Oh
Department of Nuclear and Quantum Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Republic of Korea.
Department of Materials Science and Engineering, Jilin University, Changchun 130022, China.
Nanoscale Res Lett. 2014 Sep 13;9(1):491. doi: 10.1186/1556-276X-9-491. eCollection 2014.
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.
通过密度泛函理论计算，我们研究了双轴拉伸应变对部分氢化石墨烯（PHG）结构的电子和磁性性质的影响。我们的研究表明，具有六边形空位的PHG构型在能量上比其他几种类型的PHG构型更有利。此外，适当的双轴拉伸应变可以有效地调节氢化石墨烯的带隙和磁性。当双轴拉伸应变的大小增加时，这种构型的带隙和磁性可以持续增加。部分氢化石墨烯的带隙和磁性都可以通过施加双轴拉伸应变来调节，这一事实为石墨烯在电子学和光子学中的应用提供了一条新途径。
