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Two viable three-dimensional carbon semiconductors with an entirely sp(2) configuration.
MedLine Citation:
PMID:  23187896     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Using the first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two viable three-dimensional (3D) carbon semiconductors with an entirely sp(2) configuration, sp(2)-diamond and cubic-graphite. Both allotropes are more stable than the previously proposed K4-carbon and T-carbon and were confirmed to be dynamically stable. Interestingly, sp(2)-diamond and cubic-graphite behave as semiconductors, which is contrary to previously proposed all-sp(2) metallic carbons. sp(2)-Diamond is a semiconductor with a direct band gap of 1.66 eV and cubic-graphite is an indirect semiconductor with a band gap of 2.89 eV. Further studies show that both sp(2)-diamond and cubic-graphite possess structural all-sp(2) configurations but not electronic sp(2) hybridizations. The very low densities and entirely sp(2) configurations of sp(2)-diamond and cubic-graphite can be potentially applied in hydrogen-storage, photocatalysts and molecular sieves.
Authors:
Chaoyu He; Lizhong Sun; Chunxiao Zhang; Jianxin Zhong
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-28
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-28     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Laboratory for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan 411105, China. lzsun@xtu.edu.cn jxzhong@xtu.edu.cn.
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