典型文献
P212121-C16:An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond
文献摘要：
Ultrawide bandgap semiconductor,e.g.,diamond,is considered as the next generation of semiconductor.Here,a new orthorhombic carbon allotrope(P212121-C16)with ultrawide bandgap and ultra-large hardness is identified.The stability of the newly designed carbon is confirmed by the energy,phonon spectrum,ab-initio molecular dynamics and elastic constants.The hardness ranges from 88 GPa to 93 GPa according to different models,which is comparable to diamond.The indirect bandgap reaches 6.23 eV,which is obviously larger than that of diamond, and makes it a promising ultra-wide bandgap zemiconductor. Importantly,the experimental possibility is confirmed by comparing the simulated X-ray diffraction with experimental results, and two hypothetical transformation paths to synthesize it from graphite are proposed.
文献关键词：
中图分类号：
作者姓名：
Mingqing Liao;Jumahan Maimaitimusha;Xueting Zhang;Jingchuan Zhu;Fengjiang Wang
作者机构：
School of Materials Science and Engineering,Jiangsu University of Science and Technology,Zhenjiang 212003,China;School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China
文献出处：
引用格式：
[1]Mingqing Liao;Jumahan Maimaitimusha;Xueting Zhang;Jingchuan Zhu;Fengjiang Wang-.P212121-C16:An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond)[J].物理学前沿,2022(06):69-76
A类：
ultrahard,Ultrawide,zemiconductor
B类：
P212121,C16,An,ultrawide,bandgap,carbon,allotrope,larger,than,diamond,semiconductor,considered,next,generation,Here,orthorhombic,hardness,identified,stability,newly,designed,confirmed,by,energy,phonon,spectrum,initio,molecular,dynamics,elastic,constants,ranges,from,GPa,according,different,models,which,comparable,indirect,reaches,eV,obviously,that,makes,promising,Importantly,experimental,possibility,comparing,simulated,ray,diffraction,results,two,hypothetical,transformation,paths,synthesize,graphite,are,proposed
AB值：
0.528166
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