143 citations · 612 across the 13 of their papers we have counts for
13 papers
Ground state configuration of hydrogenated Biphenylene sheet: structure, stabilities, electronic and mechanical properties from first-principles calculations
YuJie Liao, XiZhi Shi, Tao Ouyang +5
Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds o…
New structure canditates for the experimentally synthesized heptazine-based and triazine-based two dimensional graphitic carbon nitride
Luneng zhao, Xizhi Shi, Jin Li +5
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-CN) are the flat P-6m2 configurations. Howev…
Theoretical prediction of a low-energy Stone-Wales graphene with intrinsic type-III Dirac-cone
Zhenghao Gong, XiZhi Shi, Jin Li +6
Based on first-principles method we predict a new low-energy Stone-Wales graphene SW40, which has an orthorhombic lattice with Pbam symmetry and 40 carbon atoms in its crystalline…
Stone-Wales graphene: A Two Dimensional Carbon Semi-Metal with Magic Stability
HengChuang Yin, Xizhi Shi, Chaoyu He +7
A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calcu…
Complex low energy tetrahedral polymorphs of group IV elements from first-principles
Chaoyu He, Xizhi Shi, S. J. Clark +6
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structu…
New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity
Zhenqing Li, Chaoyu He, Tao Ouyang +4
In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube…
New Boys and Girls in Phosphorene Family from Gene Recombination: Different from Parents, Excellent than Parents
Chaoyu He, Chunxiao Zhang, Tao Ouyang +2
Based on the crystal structures of the previously proposed low energy phosphorene allotropes η-P and θ-P (Nano. Lett. 2015, 15, 3557), we propose five new structural stable phospho…
Direct and quasi-direct band gap silicon allotropes with remarkable stability
Chaoyu He, Jin Li, xiangyang Peng +3
In our present work, five previously proposed sp carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated…
Simple Cubic Carbon Phase C21-sc: A Promising Superhard Carbon Conductor
Chaoyu He, Lijun Meng, Chao Tang +1
Traditionally, all superhard carbon phases including diamond are electric insulators and all conductive carbon phases including graphite are mechanically soft. Based on first-princ…
Structure, stability and electronic properties of tricycle type graphane
Chaoyu He, L. Z. Sun, C. X. Zhang +3
We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed a…
Four superhard carbon allotropes: First-principle study
Chaoyu He, L. Z. Sun, C. X. Zhang +3
Using a generalized genetic algorithm, we propose four new sp3 carbon allotropes with 5-6-7 (5-6-7-type Z-ACA and Z-CACB) or 4-6-8(4-6-8-type Z4-A3B1 and A4-A2B2) carbon rings. The…
First-principles study of a novel superhard boron nitride phase
Chaoyu He, L. Z. Sun, C. X. Zhang +3
A superhard boron nitride phase dubbed as Z-BN is proposed as possible intermediate phase between h-BN and zinc blende BN (c-BN), and investigated using first-principles calculatio…
New Superhard Carbon Phases Between Graphite and Diamond
Chaoyu He, L. Z. Sun, C. X. Zhang +3
Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of…