C2碳力学性质与电子结构的第一性原理研究  

First-principles study of mechanical properties and electronic structures of C2-carbon

作　　者：史文强 李青坤[1] SHI Wenqiang;LI Qingkun(School of Electronic Engineering,Heilongjiang University,Harbin 150080,China;School of Communication and Electronic Engineering,Qiqihar University,Qiqihar 161006,China)

机构地区：[1]黑龙江大学电子工程学院,哈尔滨150080 [2]齐齐哈尔大学通信与电子工程学院,齐齐哈尔161006

出　　处：《黑龙江大学自然科学学报》2023年第4期409-414,共6页Journal of Natural Science of Heilongjiang University

基　　金：黑龙江省自然科学基金联合引导项目(LH2019F029)。

摘　　要：新型碳同素异形体的预报及其结构性质研究对设计新型超硬材料具有重要意义。基于第一性原理方法,报道了一种新型碳同素异形体C2碳。C2碳是一种正交晶系的晶体,晶体结构属于C222_(1)空间群。通过弹性常数计算分析了C2碳的力学稳定性;通过声子结构计算分析了C2碳的动力学稳定性;通过能带结构和态密度计算分析了C2碳的电子结构;通过强度和硬度性质计算分析了C2碳的力学性质。计算得到,C2碳具有1.875 eV的禁带宽度,硬度达到85.40 GPa,是一种兼具超硬特性及宽禁带半导体特性的碳同素异形体。The prediction of new carbon allotropy and the study of their structural properties are very important for designing new superhard materials.Based on the first-principle calculation method,a new carbon allotrope named C2-carbon was reported.C2-carbon is an orthorhombic system crystal with the space group C2221.The mechanical stability of C2-carbon was analyzed by elastic constant calculation;the dynamic stability was analyzed by phonon structure calculation;the electrical structure was analyzed by band structure and density of states calculations;the mechanical properties were calculated and analyzed by strength and hardness property calculations.It is calculated that C2-carbon has a band gap of 1.875 eV,and the hardness reaches up to 85.40 GPa.It is a carbon allotropy with both superhard properties and wide band gap semiconductor properties.

关 键 词：碳同素异形体 第一性原理 C2碳 

分 类 号：O469[理学—凝聚态物理]