论文标题
HSH-碳：一种新型的SP2-SP3碳同素同质量，具有超速能隙
HSH-carbon: A novel sp2-sp3 carbon allotrope with an ultrawide energy gap
论文作者
论文摘要
第一原理计算提出了一种称为HSH-碳的SP2-SP3混合碳同素同质量。 HSH-碳的结构可以视为六边形晶格中[1.1.1]丙烷分子的模板聚合，以及最近报道的由碳三角型双吡喃甲状腺组成的HSH-C10的AA堆叠。基于计算，该结构的稳定性是通过粘性能量，声子分散，出生的亨稳定性标准和从头算分子动力学来证明的。 HSH-碳被预测为在PBE水平下间接能量差距为3.56 eV的半导体，在HSE06水平上为4.80 eV。它比SI的间隙大，并且靠近C-Diamond的间隙，这表明HSH-碳可能是超速带隙半导体。 VB和CB边缘中载体的有效质量与宽带隙半导体（如GAN和ZnO）相当。 HSH-碳，例如散装模量，Young的模量和剪切模量的弹性行为与T-碳的弹性行为相当，并且比C-二甲山岩的弹性行为相当，这表明在实践中，HSH-碳的处理要比C-碳更容易处理。
A 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.
