HSH-carbon: A novel sp²−sp³ carbon allotrope with an ultrawide energy gap

Abstract

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-C₁₀ 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.

Graphical abstract

Keywords

first-principles calculation / novel carbon allotropes / pentagonal ring

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 12134019 and 21773124), the Fundamental Research Funds for the Central Universities Nankai University (Nos. 63221346 and 63213042), the Supercomputing Center of Nankai University (NKSC), and the Prop plan from Hongzhiwei Technology.

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