arXiv subjects

X. C. Zeng

Publications and source records attributed to X. C. Zeng.

5 recordsLinked to original sources

arXiv2017

Multiscale simulation on shearing transitions of thin-film lubrication with multi-layer molecules

Shearing transitions of multi-layer molecularly thin-film lubrication systems in variations of the film-substrate coupling strength and the load are studied by using a multiscale method. Three kinds of the interlayer slips found in decreasing the coupling strength are in qualitative agreement with experimental results. Although tribological behaviors are almost insensitive to the smaller coupling strength, they and the effective film thickness are enlarged more and more as the larger one increases. When the load increases, the tribological behaviors are similar to those in increasing coupling strength, but the effective film thickness is opposite.

physics.chem-ph↗

arXiv2013

MoS2/MX2 heterobilayers: Bandgap engineering via tensile strain or external electrical field

We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W; X=S, Se, all heterobilayers show semiconducting characteristics with an indirect bandgap with the exception of the WSe2/MoS2 heterobilayer which retains the direct-band-gap character of the constituent monolayer. For M = Fe, V; X = S, Se, the MX2/MoS2 heterobilayers exhibit metallic characters. Particular attention of this study has been focused on engineering bandgap of the TMD heterobilayer materials via application of either a tensile strain or an external electric field. We find that with increasing either the biaxial or uniaxial tensile strain, the MX2/MoS2 (M=Mo, Cr, W; X=S, Se) heterobilayers can undergo a semiconductor-to-metal transition. For the WSe2/MoS2 heterobilayer, a direct-to-indirect bandgap transition may occur beyond a critical biaxial or uniaxial strain. For M (=Fe, V) and X (=S, Se), the magnetic moments of both metal and chalcogen atoms are enhanced when the MX2/MoS2 heterobilayers are under a biaxial tensile strain. Moreover, the bandgap of MX2/MoS2 (M=Mo, Cr, W; X=S, Se) heterobilayers can be reduced by the electric field. For two heterobilayers MSe2/MoS2 (M=Mo, Cr), PBE calculations suggest that the indirect-to-direct bandgap transition may occur under an external electric field. The transition is attributed to the enhanced spontaneous polarization. The tunable bandgaps in general and possible indirect-direct bandgap transitions due to tensile strain or external electric field endow the TMD heterobilayer materials a viable candidate for optoelectronic applications.

cond-mat.mes-hall↗

arXiv2013

CSCO Criterion for Entanglement and Heisenberg Uncertainty Principle

We show that quantum entanglement and the Heisenberg uncertainty principle are inextricably connected. Toward this end, a complete set of commuting observables (CSCO) criterion for the entanglement is developed. Assuming (A1,A2,...) and (B1,B2,...) being two CSCO's for a given system, and C being the matrix, Cij = i [Bi,Aj], for each given row i (i=1,2,...) if at least one matrix element Cij (j=1,2,...) is nonzero, then for the simultaneous eigenstates |ψ)=|A1',A2',...) of (A1,A2,...), the simultaneous measurements of (B1,B2,...) are, in general,entangled. The only exception is when all the simultaneous eigenstates |ψ)= A1', A2',...), (ψ|C|ψ)=0. This CSCO criterion may be considered as an extension of the Heisenberg uncertainty principle to quantum systems with either two (or more) particles or multi-degrees of freedom (MDF).

quant-ph↗

arXiv2008

Electronic structures of defective BN nanotubes under transverse electric fields

We investigate the electronic structures of some defective boron nitride nanotubes (BNNTs) under transverse electric fields within density-functional theory. (16,0) BNNTs with antisite, carbon substitution, single vacancy, and Stone-Wales 5775 defects are studied. Under transverse electric fields, the band gaps of the defective BNNTs are reduced, similar to the pristine ones. The energy levels of the defect states vary with the transverse electric field directions, due to the different electrostatic potential shift at the defect sites induced by the electric fields. Therefore, besides electronic structure and optical property engineering, the transverse electric field can be used to identify the defect positions in BNNTs.

cond-mat.mtrl-sci↗

arXiv2008

Half Metallicity in Hybrid BCN Nanoribbons

We report a first-principles electronic-structure calculation on C and BN hybrid zigzag nanoribbons. We find that half-metallicity can arise in the hybrid nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap. This unexpected half-metallicity in the hybrid nanos-tructures stems from a competition between the charge and spin polarizations, as well as from the pi orbital hybridization between C and BN. Our results point out a possibility of making spintronic devices solely based on nanoribbons and a new way of designing metal-free half metals.

cond-mat.mtrl-sci↗