典型文献
HSH-carbon:A novel sp2-sp3 carbon allotrope with an ultrawide energy gap
文献摘要：
An sp2-sp3 hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations.The structure of HSH-carbon can be regarded as a template polymerization of[1.1.1]propellane molecules in a hexagonal lattice,as well as,an AA stacking of recently reported HSH-C1o consisting of carbon trigonal bipyramids.Based on calculations,the stability of this structure is demonstrated in terms of the cohesive energy,phonon dispersion,Born-Huang stability criteria,and ab initio molecular dynamics.HSH-carbon is predicted to be a semiconductor with an indirect energy gap of 3.56 eV at the PBE level or 4.80 eV at the HSE06 level.It is larger than the gap of Si and close to the gap of c-diamond,which indicates HSH-carbon is potentially an ultrawide bandgap semiconductor. The effective masses of carriers in the VB and CB edge are comparable with wide bandgap semiconductors such as GaN and ZnO. The elastic behavior of HSH-carbon such as bulk modulus,Young's modulus and shear modulus is comparable with that of T-carbon and much smaller than that of c-diamond, which suggests that HSH-carbon would be much easier to be processed than c-diamond in practice.
文献关键词：
中图分类号：
作者姓名：
Jia-Qi Liu;Qian Gao;Zhen-Peng Hu
作者机构：
School of Physics,Nankai University,Tianjin 300071,China
文献出处：
引用格式：
[1]Jia-Qi Liu;Qian Gao;Zhen-Peng Hu-.HSH-carbon:A novel sp2-sp3 carbon allotrope with an ultrawide energy gap)[J].物理学前沿,2022(06):77-82
A类：
propellane,C1o,bipyramids
B类：
HSH,carbon,novel,sp2,sp3,allotrope,ultrawide,energy,An,hybrid,named,proposed,by,first,principles,calculations,structure,can,regarded,template,polymerization,molecules,hexagonal,lattice,well,AA,stacking,recently,reported,consisting,trigonal,Based,stability,this,demonstrated,terms,cohesive,phonon,dispersion,Born,Huang,criteria,initio,molecular,dynamics,predicted,indirect,eV,PBE,level,HSE06,It,larger,than,Si,close,diamond,which,indicates,potentially,bandgap,effective,masses,carriers,VB,CB,edge,are,comparable,semiconductors,such,GaN,ZnO,elastic,behavior,bulk,modulus,Young,shear,that,much,smaller,suggests,would,easier,processed,practice
AB值：
0.490862
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