Abstract
Novel carbon allotropes are predicted by optionally substituting carbon atoms in diamond with carbon tetrahedrons. All these allotropes exhibit semiconducting properties, with bandgaps ranging from 3.2 to 4.7 eV. The calculated cohesive energy, mass density, and the bulk modulus are essentially related with the component of the tetrahedron units in these allotropes. In particular, we reveal the evolution of mechanical and electronic properties with the component of tetrahedrons for this family of crystalline carbon allotropes. This sheds a new light of tuning electronic and elastic properties of new allotropes by controlling the composition of carbon tetrahedrons. In addition, the calculated Raman spectra for these allotropes exhibit different features, and Raman characteristic modes for the tetrahedron units are addressed, which are available for identifying these allotropes in experiment.
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