Si-Ga共掺杂金刚石铜复合材料界面性能的第一性原理研究  

First-principles study of interface properties of Si and Ga doped diamond/copper composites

作　　者：曾勇谋 刘莹 胡梦晗 王铁彬 于捷 曹宇 周晓龙[2] ZENG Yong-Mou;LIU Ying;HU Meng-Han;WANG Tie-Bin;YU Jie;CAO Yu;ZHOU Xiao-Long(School of Mechanical and Resource Engineering,Wuzhou University,Wuzhou 543002,China;Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 650093,China;The Wind and Solar Energy Equipments Engineering Research Center in Wuzhou,Wuzhou University,Wuzhou 543002,China)

机构地区：[1]梧州学院机械与资源工程学院,梧州543002 [2]昆明理工大学材料科学与工程学院,昆明650093 [3]梧州学院梧州风光能源装备工程技术研究中心,梧州543002

出　　处：《原子与分子物理学报》2025年第3期159-165,共7页Journal of Atomic and Molecular Physics

基　　金：梧州高新区梧州学院产学研项目(2020G11)。

摘　　要：为了研究金刚石/铜复合材料界面性能,采用基于密度泛函理论的第一性原理方法计算了Si和Ga原子掺杂金刚石/铜界面结构形成能、态密度、电荷密度.结果表明:形成能越低掺杂的界面结构越稳定,所以Si原子掺杂间隙2位置的金刚石(100)/铜(111)界面模型最稳定(-7.339 eV),Si原子掺杂第一层Cu原子位置金刚石(111)/铜(111)界面最稳定(-2.846 eV),Ga原子掺杂间隙1位置的金刚石(100)/铜(111)界面模型最稳定(-5.791 eV),Ga原子掺杂第一层Cu原子位置金刚石(111)/铜(111)界面最稳定(-0.895 eV).由于Si-Ga原子共掺杂金刚石(100)和铜(111)界面形成能降低(Ef=-13.259 eV),费米能级处态密度有所增加(7.578 electrons/eV),电子转移形成键合,Si-Ga原子共掺杂金刚石(100)/铜(111)间隙位置的界面最稳定.因此Si-Ga原子共掺杂是提高金刚石/铜界面界面性能的有效手段.A first-principles method based on the density functional theory is used to calculate the formation energies,densities of states,and charge densities of Si and Ga doped diamond/copper composite interface structures in order to study the interface property of diamond/copper composite.The results show that because the lower the formation energy,the more stable the interface structure,the interface models with stable structures are Si doped diamond(100)/copper(111)into interval Ⅱ,Si doped diamond(111)/copper(111)into the first layer of copper atom,Ga doped diamond(100)/copper(111)into intervalⅠand Ga doped diamond(111)/copper(111)into the first layer of copper atom.Because of the decrease of formation energy in Si and Ga doped diamond/copper composites interfaces,the density of state in Fermi level increases and the chemical bond is formed,the interface models of Si and Ga doped diamond/copper composites are the stable structure.Therefore,the Si and Ga doped is an effective means to improve the interface property of diamond/copper composite.

关 键 词：掺杂 界面性能 复合材料 第一性原理 

分 类 号：TB333[一般工业技术—材料科学与工程]