arXiv subjects

Qunxiang Li

Publications and source records attributed to Qunxiang Li.

13 recordsLinked to original sources

arXiv2023

Disorder Effects on the Quasiparticle and Transport Properties of Two-Dimensional Dirac Fermionic Systems

Despite extensive existing studies, a complete understanding of the role of disorder in affecting the physical properties of two-dimensional Dirac fermionic systems remains a standing challenge, largely due to obstacles encountered in treating multiple scattering events for such inherently strong scattering systems. Using graphene as an example and a nonperturbative numerical technique, here we reveal that the low energy quasiparticle properties are considerably modified by multiple scattering processes even in the presence of weak scalar potentials. We extract unified power-law energy dependences of the self-energy with fractional exponents from the weak scattering limit to the strong scattering limit from our numerical analysis, leading to sharp reductions of the quasiparticle residues near the Dirac point, eventually vanishing at the Dirac point. The central findings stay valid when the Anderson-type impurities are replaced by correlated Gaussian- or Yukawa-type disorder with varying correlation lengths. The improved understanding gained here also enables us to provide better interpretations of the experimental observations surrounding the temperature and carrier density dependences of the conductivity in ultra-high mobility graphene samples. The approach demonstrated here is expected to find broad applicability in understanding the role of various other types of impurities in two-dimensional Dirac systems.

cond-mat.mes-hall↗

arXiv2020

Spin-orbit related power-law dependence of the diffusive conductivity on the carrier density in disordered Rashba two-dimensional electron systems

By using the momentum-space Lanczos recursive method which considers rigorously all multiple-scattering events, we unveil that the non-perturbative disorder effect has dramatic impact on the charge transport of a two-dimensional electron system with Rashba spin-orbit coupling in the low-density region. Our simulations find a power-law dependence of the dc longitudinal conductivity on the carrier density, with the exponent linearly dependent on the Rashba spin-orbit strength but independent of the disorder strength. Therefore, the classical charge transport influenced by complicated multiple-scattering processes also shows the characteristic feature of the spin-orbit coupling. This highly unconventional behavior is argued to be observable in systems with tunable carrier density and Rashba splitting, such as the LaAlO$_{3}$/SrTiO$_{3}$ interface, the heterostructure of Rashba semiconductors bismuth tellurohalides and the surface alloy Bi$_x$Pb$_y$Sb$_{1-x-y}$/Ag(111).

cond-mat.mes-hall↗

arXiv2019

Unusual Metal to Marginal-Metal Transition in Two-Dimensional Ferromagnetic Electron Gases

Two-dimensional ferromagnetic electron gases subject to random scalar potentials and Rashba spin-orbit interactions exhibit a striking quantum criticality. As disorder strength $W$ increases, the systems undergo a transition from a normal diffusive metal consisting of extended states to a marginal metal consisting of critical states at a critical disorder $W_{c,1}$. Further increase of $W$, another transition from the marginal metal to an insulator occurs at $W_{c,2}$. Through highly accurate numerical procedures based on the recursive Green's function method and the exact diagonalization, we elucidate the nature of the quantum criticality and the properties of the pertinent states. The intrinsic conductances follow an unorthodox single-parameter scaling law: They collapse onto two branches of curves corresponding to diffusive metal phase and insulating phase with correlation lengths diverging exponentially as $ξ\propto\exp[α/\sqrt{|W-W_c|}]$ near transition points. Finite-size analysis of inverse participation ratios reveals that the states within the critical regime $[W_{c,1},W_{c,2}]$ are fractals of a universal fractal dimension $D=1.90\pm0.02$ while those in metallic (insulating) regime spread over the whole system (localize) with $D=2$ ($D=0$). A phase diagram in the parameter space illuminates the occurrence and evolution of diffusive metals, marginal metals, and the Anderson insulators.

cond-mat.mes-hall↗

arXiv2011

Tunable band gap of graphane nanoribbons under uniaxial elastic strain: a first-principles study

In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elastic range, the band gap changes linearly with the uniaxial strain, where the band-gap of graphane nanoribbonsis more sensitive to compressive than tensile deformation. The band-gap deformation mainly originates from the shift of valence band edge of graphane nanoribbons under stain. Our results imply the great potential of graphane nanoribbons in the pressure sensor and optical electronics applications.

cond-mat.mtrl-sci↗

arXiv2008

Electronic Structures of SiC Nanoribbons

Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigzag nanoribbons are magnetic metal. The spin polarization in zigzag SiC nanoribbons is originated from the unpaired electrons localized on the ribbon edges. Interestingly, the zigzag nanoribbons narrower than $\sim$4 nm present half-metallic behavior. Without the aid of external field or chemical modification, the metal-free half-metallicity predicted for narrow SiC zigzag nanoribbons opens a facile way for nanomaterial spintronics applications.

cond-mat.mtrl-sci↗

arXiv2007

Edge Effects on the Electronic Structures of Chemically Modified Armchair Graphene Nanoribbons

In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edge addends include H, F, N, NH$_{2}$, and NO$_{2}$. Our theoretical results show that the energy gaps are highly tunable by controlling the widths of AGNRs and addends. The most interesting finding is that N-passivated AGNRs with various widths are metallic due to the unique electronic features of N-N bonds. This property change of AGNRs (from semiconducting to metallic) is important in developing graphene-based devices.

cond-mat.mtrl-sci↗

arXiv2007

Average Density of States in Disordered Graphene systems

In this paper, the average density of states (ADOS) with a binary alloy disorder in disordered graphene systems are calculated based on the recursion method. We observe an obvious resonant peak caused by interactions with surrounding impurities and an anti-resonance dip in ADOS curves near the Dirac point. We also find that the resonance energy (Er) and the dip position are sensitive to the concentration of disorders (x) and their on-site potentials (v). An linear relation, not only holds when the impurity concentration is low but this relation can be further extended to high impurity concentration regime with certain constraints. We also calculate the ADOS with a finite density of vacancies and compare our results with the previous theoretical results.

cond-mat.mes-hall↗

arXiv2007

Quantum Dot in Z-shaped Graphene Nanoribbon

Stimulated by recent advances in isolating graphene, we discovered that quantum dot can be trapped in Z-shaped graphene nanoribbon junciton. The topological structure of the junction can confine electronic states completely. By varying junction length, we can alter the spatial confinement and the number of discrete levels within the junction. In addition, quantum dot can be realized regardless of substrate induced static disorder or irregular edges of the junction. This device can be used to easily design quantum dot devices. This platform can also be used to design zero-dimensional functional nanoscale electronic devices using graphene ribbons.

cond-mat.mes-hall↗

arXiv2007

Switching mechanism of photochromic diarylethene derivatives molecular junctions

The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium Green's function method combined with density functional theory. The calculated transmission spectra of two configurations are strikingly distinctive. The open form lacks any significant transmission peak within a wide energy window, while the closed structure has two significant transmission peaks on the both sides of the Fermi level. The electronic transport properties of the molecular junction with closed structure under a small bias voltage are mainly determined by the tail of the transmission peak contributed unusually by the perturbed lowest perturbed unoccupied molecular orbital. The calculated on-off ratio of currents between the closed and open configurations is about two orders of magnitude, which reproduces the essential features of the experimental measured results. Moreover, we find that the switching behavior within a wide bias voltage window is extremely robust to both substituting F or S for H or O and varying end anchoring atoms from S to Se and Te.

cond-mat.other↗

arXiv2007

Strain Effect on Energy Gaps of Armchair Graphene Nanoribbons

We report a first-principles study on electronic structures of the deformed armchair graphene nanoribbons (AGNRs). The variation of the energy gap of AGNRs as a function of uniaxial strain displays a zigzag pattern, which indicates that the energy gaps of AGNRs can be effectively tuned. The spatial distributions of two occupied and two empty subbands close to the Fermi level are swapped under different strains. The tunable width of energy gaps becomes narrower as increasing the width of AGNRs. Our simulations with tight binding approximation, including the nearest neighbor hopping integrals between $π$- orbitals of carbon atoms, reproduce these results by first-principles calculations. One simple empirical formula is obtained to describe the scaling behavior of the maximal value of energy gap as a function of the width of AGNRs.

cond-mat.mtrl-sci↗

arXiv2006

Electronic Structure of Bilayer Graphene: A Real-space Green's Function Study

In this paper, a real-space analytical expression for the free Green's function (propagator) of bilayer graphene is derived based on the effective-mass approximation. Green's function displays highly spatial anisotropy with three-fold rotational symmetry. The calculated local density of states (LDOS) of a perfect bilayer graphene produces the main features of the observed scanning tunneling microscopy (STM) images of graphite at low bias voltage. Some predicted features of the LDOS can be verified by STM measurements. In addition, we also calculate the LDOS of bilayer graphene with vacancies by using the multiple-scattering theory (scatterings are localized around the vacancy of bilayer graphene). We observe that the interference patterns are determined mainly by the intrinsic properties of the propagator and the symmetry of the vacancies.

cond-mat.mtrl-sci↗

arXiv2006

Electronic and magnetic properties of V-doped anatase TiO$_{2}$ from first principles

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and 12.5%), in good agreement with the poor conductivity of samples, while the standard calculation within generalized gradient approximation fails. Theoretical results show that V atoms tend to stay close and result in strong ferromagnetism through superexchange interactions. Oxygen vacancy induced magnetic polaron could produce long-range ferromagnetic interaction between largely separated magnetic impurities. The experimentally observed ferromagnetism in V-doped anatase TiO$_{2}$ at room temperature may originate from a combination of short-range superexchange coupling and long-range bound magnetic polaron percolation.

cond-mat.mtrl-sci↗

arXiv2006

Graphene switch design: an illustration of the Klein paradox

An armchair graphene ribbon switch has been designed based on the principle of the Klein paradox. The resulting switch displays an excellent on-off ratio performance. Anomalous tunneling phenomena are observed in our numerical simulations. According to our analytical results, selective tunneling rule is proposed to explain this interesting transport behavior. The switch design enriches the phenomenon of the Klein paradox and also provides a platform to study the paradox.

cond-mat.mes-hall↗