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HSH-C_(10):A new quasi-2D carbon allotrope with a honeycomb-star-honeycomb lattice

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Chinese Chemical Letters 2022年第8期33卷 3941-3946页

作者： Qian Gao Lifu Zhang Caiyan Zheng Shulai Lei Shujuan Li Zhenpeng Hu School of Physics Nankai UniversityTianjin 300071China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Institute of Mathematics Free University of BerlinArnimallee 6Berlin D-14195Germany

Two-dimensional(2 D)materials with honeycomb,kagome or star lattice have been intensively studied because electrons in such lattices could give rise to exotic quantum effects.In order to improve structural diversity of 2 D materials to achieve unique properties,here we propose a new quasi-2 D honeycombstar-honeycomb(HSH)lattice based on first-principles calculations.A carbon allotrope named HSH-C_(10) is designed with the HSH lattice,and its mechanical properties have been intensively investigated through total energy,phonon dispersion,ab initio molecular dynamic simulations,as well as elastic constants calculations.Besides the classical covalent bonds,there is an interesting charge-shift bond in this material from the chemical bonding analysis.Additionally,through the analysis of electronic structure,HSH-C_(10) is predicted to be a semiconductor with a direct band gap of 2.89 e V,which could combine the desirable characteristics of honeycomb and star lattice.Importantly,by modulating coupling strength,a flat band near the Fermi level can be obtained in compounds HSH-C_(6)Si_(4) and HSH-C_(6)Ge_(4),which have potential applications in superconductivity.Insight into such mixed lattice would inspire new materials with properties we have yet to imagine.

关键词： carbon allotrope Two-dimensional lattice Charge-shift bond Flat band First-principles

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P2_(1)2_(1)2_(1)-C16: An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond

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Frontiers of physics 2022年第6期17卷 71-78页

作者： Mingqing Liao Jumahan Maimaitimusha Xueting Zhang Jingchuan Zhu Fengjiang Wang School of Materials Science and Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China

Ultrawide bandgap semiconductor,e.g.,diamond,is considered as the next generation of semiconductor.Here,a new orthorhombic carbon allotrope(P2_(1)2_(1)2_(1)-C16)with ultrawide bandgap and ultra-large hardness is identified.The stability of the newly designed carbon is confirmed by the energy,phonon spectrum,ab-initio molecular dynamics and elastic constants.The hardness ranges from 88 GPa to 93 GPa according to different models,which is comparable to diamond.The indirect bandgap reaches 6.23 eV,which is obviously larger than that of diamond,and makes it a promising ultra-wide bandgap semiconductor.Importantly,the experimental possibility is confirmed by comparing the simulated X-ray diffraction with experimental results,and two hypothetical transformation paths to synthesize it from graphite are proposed.

关键词： carbon allotrope ultrawide bandgap semiconductor ultrahard first-principles

Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

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Chinese Physics B 2020年第9期29卷 311-319页

作者：王翚张泽宇蔡小五刘子晗张永翔吕珍龙琚伟伟刘汇慧李同伟刘钢李海生闫海涛冯敏 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications School of Physics EngineeringHenan University of Science and TechnologyLuoyang 471023China First High School of Luoyang City Luoyang 471001China Institute of Microelectronics of Chinese Academy of Sciences Beijing 100029China School of Physics Nankai UniversityTianjin 300071China

Up to now,at least 806 carbon allotropes have been proposed theoretically.Three interesting carbon allotropes(named Pbam-32,P6/mmm,and I43d)were recently uncovered based on a random sampling strategy combined with space group and graph theory.The calculation results show that they are superhard and remarkably stable compared with previously proposed metastable phases.This indicates that they are likely to be synthesized in experiment.We use the factor group analysis method to analyze theirΓ-point vibrational modes.Owing to their large number of atoms in primitive unit cells(32 atoms in Pbam-32,36 atoms in P6/mmm,and 94 atoms in I43d),they have many Raman-and infrared-active modes.There are 48 Raman-active modes and 37 infrared-active modes in Pbam-32,24 Raman-active modes and 14 infrared-active modes in P6/mmm,and 34 Raman-active modes and 35 Raman-and infrared-active modes in I43d.Their calculated Raman spectra can be divided into middle frequency range from 600 cm-1 to 1150 cm-1 and high frequency range above 1150 cm-1.Their largest infrared intensities are 0.82,0.77,and 0.70(D/Å)2/amu for Pbam,P6/mmm,and I43d,respectively.Our calculated results provide an insight into the lattice vibrational spectra of these sp3 carbon allotropes and suggest that the middle frequency Raman shift and infrared spectrum may play a key role in identifying newly proposed carbon allotropes.

关键词： Raman and infrared spectra carbon allotrope first-principles calculation

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Demanding energy from carbon

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carbon Energy 2019年第1期1卷 8-12页

作者： Yifei Yuan Jun Lu Argonne National Laboratory Chemical Sciences and Engineering DivisionArgonneIllinois Department of Mechanical and Industrial Engineering University of Illinois at ChicagoChicagoIllinois

carbon is the central element driving the evolution of our human society towards prosperity over several historical stages.As for now,we are in a stage of blossoming sciences and technologies related to carbon materials,as a result of which our evergrowing energy demand has been largely satisfied.Yet,the expected rise of carbon energy consumption and the emerging environmental concerns have prevented us from being optimistic.To build a sufficiently powered future,we have been revolutionizing our ways of carbon energy utilization by discovering and designing new carbon structures,exploring and enhancing their unique physicochemical properties,and pursuing environmentally friendly strategies.Emerging structures such as graphene and sp-bonded C18 have allowed us to discover carbon’s promising properties such as energy storage and superconductivity,while green energy solutions such as fuel cells and CO2 reduction are working synergistically to purify the ecospheric carbon cycle.Therefore,this essay timely discusses related carbon sciences and technologies that have been the milestones shaping our energy consumption,based on which our energy future can be envisioned to be green and prosperous.

关键词： carbon allotrope CO2 reduction energy demand graphene green energy

Novel Superhard sp3 carbon allotrope from Cold-Compressed C70 Peapods

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Novel Superhard sp3 Carbon Allotrope from Cold-Compressed C7...

First-Principles Study on Mechanical Properties of I-carbon

第十九届全国光散射学术会议

作者： Bingbing Liu Xigui Yang Mingguang Yao State Key Lab of Superhard Materials Jilin University

Design and synthesis of new carbon allotropes have always been important topics in condensed matter physics and materials science.Here we report a new carbon allotrope,formed from cold-compressed C peapods,which

关键词： High pressure superhard carbon allotrope

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Journal of the Chinese Ceramic Society 2014年第2期 142-146页

作者： LI Qingkun LI Zhiyuan WEN Dianzhong ZENG Fanlin SUN Yi Key Laboratory of Electrical Engineering Heilongjiang University The Department of Astronautics Science and Mechanics Harbin Institute of Technology

A novel carbon allotrope,which is named as I-carbon,was proposed based on the First principles method.I-carbon exhibits an IMMA space group structure.The phonon dispersion calculations confirm that I-carbon has a kinetically stable structure.The calculated maximum Young modulus of I-carbon is 920.38 GPa,the maximum compressive strength is 423.17 GPa and the hardness is 83.08 GPa,which are similar to the corresponding values of diamond.The results obtained in this study could be promising for the potential applications of I-carbon in high-strength materials or ceramics.

关键词： First-principles IMMA space group carbon allotrope high-strength materials