160 citations · 1k across the 28 of their papers we have counts for
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Two semiconducting three-dimensional all-sp2 carbon allotropes
Chaoyu He, L. Z. Sun, C. X. Zhang +1
Using first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two three-dimensional (3D) all-sp2 carbon allotropes, sp2-diam…
First-principles study of native point defects in Bi2Se3
L. Xue, P. Zhou, C. X. Zhang +4
Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi…
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…
Enhanced thermoelectric properties in hybrid graphene-boron nitride nanoribbons
Kaike Yang, Yuanping Chen, Roberto D'Agosta +3
The thermoelectric properties of hybrid graphene-boron nitride nanoribbons (BCNNRs) are investigated using the non-equilibrium Green's function (NEGF) approach. We find that the th…
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…