层间sp3杂化对双层石墨烯纳米带热输运的调制分子动力学模拟-物理学专业论文.docxVIP

湘潭 湘潭大学硕士学位论文 Abstract Graphene excellent with optical, electrical, magnetic, and mechanical properties, has a great potentially application on semiconductor materials, biological sensors, information storage, solar batteries and hydrogen storage materials. However, those various performances are closely related with their thermal properties. Therefore, it is important to make a study of the thermal transport properties of graphene. Based on the non equilibrium molecular dynamics method, we have studied the influence of sp3 hybridization between the bilayer graphene on the thermal transport properties. The thesis results mainly includes the following aspects: Molecular dynamics (MD) simulations are performed to study on the influence of the thermal transport properties of bilayer graphene nanobelts on the angle between the sp3 hybridization chain and the direction of heat flow. When the angle is 90°, there is an obvious temperature drop at the the sp3 hybridization resulted a Kapitza conductance. However, there is no obvious temperature drop at the angle of 0°，30° and 60°. The phonon densities of states show that the phonon mode of vibration of sp3 atoms in the 50-60 THZ decrease gradually with the angle increasing，and high frequency phonon mode of vibration completely disappears at 90°. We have investigated the influence of space between two sp3 hybridization chains with sp3 hybridization chains perpendicular and parallel to the heat flux on the thermal transport properties of bilayer graphene nanobelts, respectively. When the sp3 hybridization chains are perpendicular to the direction of heat flow, the Kapitza conductance of bilayer graphene nanobelts is reduced gradually with the increasing space between the two chains. When the space between the two chains is greater than 9 ?, the Kapitza conductance tends to be stable. However, when the sp3 hybridization chains are parallel to the direction of heat flow of bilayer graphene nanobelts, the