【摘 要】
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Searching for new carbon allotropes with superior properties has been a longstanding interest in material sciences and condensed matter physics.Here we identify
【机 构】
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Henan Key Laboratory of Diamond Optoelectronic Materials and Devices,Key Laboratory of Material Phys
论文部分内容阅读
Searching for new carbon allotropes with superior properties has been a longstanding interest in material sciences and condensed matter physics.Here we identify a novel superhard carbon phase with an 18-atom trigonal unit cell in a full-sp3 bonding network,termed tri-C1s carbon,by first-principles calculations.Its structural stability has been verified by total energy,phonon spectra,elastic constants,and molecular dynamics simulations.Furthermore,tri-C1s carbon has a high bulk modulus of 400 GPa and Vickers hardness of 79.0 GPa,comparable to those of diamond.Meanwhile,the simulated x-ray diffraction pattern of tri-C1s carbon matches well with the previously unexplained diffraction peaks found in chimney soot,indicating the possible presence of tri-C18 carbon.Remarkably,electronic band structure calculations reveal that tri-C1s carbon has a wide indirect bandgap of 6.32 eV,larger than that of cubic diamond,indicating its great potential in electronic or optoelectronic devices working in the deep ultraviolet region.
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