Two viable three-dimensional carbon semiconductors with an entirely sp2 configuration

Literature Information

Publication Date 2012-11-05
DOI 10.1039/C2CP43221H
Impact Factor 3.676
Authors

Chaoyu He, Lizhong Sun, Chunxiao Zhang, Jianxin Zhong


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Abstract

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 sp2 configuration, sp2-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, sp2-diamond and cubic-graphite behave as semiconductors, which is contrary to previously proposed all-sp2 metallic carbons. sp2-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 sp2-diamond and cubic-graphite possess structural all-sp2 configurations but not electronic sp2 hybridizations. The very low densities and entirely sp2 configurations of sp2-diamond and cubic-graphite can be potentially applied in hydrogen-storage, photocatalysts and molecular sieves.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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