arXiv subjects

W. J. Lu

Publications and source records attributed to W. J. Lu.

At least 37 records · Page 2Linked to original sources

arXiv2016

Manipulating charge-density-wave in $1T$-TaS$_{2}$ by charge carrier doping: A first-principles investigation

The transition metal dichalcogenide (TMD) $1T$-TaS$_{2}$ exhibits a rich set of charge density wave (CDW) orders. Recent investigations suggested that using light or electric field can manipulate the commensurate (C) CDW ground state. Such manipulations are considered to be determined by the charge carrier doping. Here we simulate by first-principles calculations the carrier doping effect on CCDW in $1T$-TaS$_{2}$. We investigate the charge doping effects on the electronic structures and phonon instabilities of $1T$ structure and analyze the doping induced energy and distortion ratio variations in CCDW structure. We found that both in bulk and monolayer $1T$-TaS$_{2}$, CCDW is stable upon electron doping, while hole doping can significantly suppress the CCDW, implying different mechanisms of such reported manipulations. Light or positive perpendicular electric field induced hole doping increases the energy of CCDW, so that the system transforms to NCCDW or similar metastable state. On the other hand, even the CCDW distortion is more stable upon in-plain electric field induced electron injection, some accompanied effects can drive the system to cross over the energy barrier from CCDW to nearly commensurate (NC) CDW or similar metastable state. We also estimate that hole doping can introduce potential superconductivity with $T_{c}$ of $6\sim7$ K. Controllable switching of different states such as CCDW/Mott insulating state, metallic state, and even the superconducting state can be realized in $1T$-TaS$_{2}$, which makes the novel material have very promising applications in the future electronic devices.

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arXiv2016

Enhancing the thermoelectric performance of a HfS2 monolayer through valley engineering

The electronic, phonon, and thermoelectric properties of a two-dimensional HfS2 monolayer are investigated by using the first-principles calculations combined with the Boltzmann transport theory. The band valleys of the HfS2 monolayer can be effectively tuned by the applied biaxial strain. The Seebeck coefficient and therefore the peak value of the power factor (with the relaxation time inserted) increase when the degeneracy of the band valleys is increased by the strain. When no strain is applied, the HfS2 monolayer is an excellent n-type thermoelectric material, while the thermoelectric performance of the p-type doped one is poor. The applied tensile strain of 6% can increase the room-temperature ZT value of the p-type doped system to 3.67, which is five times larger than that of the unstrained one. The much more balanced ZT values of the p- and n-type doping are favorable for fabrication of both p- and n-legs of thermoelectric modules. Our results indicate that the thermoelectric performance of the HfS2 monolayer can be greatly improved by the valley engineering through the method of strain.

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arXiv2016

Enhanced superconductivity by strain and carrier-doping in borophene: A first principles prediction

We predict by first principles calculations that the recently prepared borophene is a pristine two-dimensional (2D) monolayer superconductor, in which the superconductivity can be significantly enhanced by strain and charge carrier doping. The intrinsic metallic ground state with high density of states at Fermi energy and strong Fermi surface nesting lead to sizeable electron-phonon coupling, making the freestanding borophene superconduct with $T_c$ close to 19.0 K. The tensile strain can increase $T_c$ to 27.4 K, while the hole doping can notably increase $T_c$ to 34.8 K. The results indicate that the borophene grown on substrates with large lattice parameters or under photoexcitation can show enhanced superconductivity with $T_c$ far more above liquid hydrogen temperature of 20.3 K, which will largely broaden the applications of such novel material.

cond-mat.supr-con↗

arXiv2016

Strain-induced enhancement of thermoelectric performance in a ZrS2 monolayer

The increase of a thermoelectric material's figure of merit (ZT value) is limited by the interplay of the transport coefficients. Here we report the greatly enhanced thermoelectric performance of a ZrS2 monolayer by the biaxial tensile strain, due to the simultaneous increase of the Seebeck coefficient and decrease of the thermal conductivity. Based on the first-principles calculations combined with the Boltzmann transport theory, we predict the band gap of the ZrS2 monolayer can be effectively engineered by the strain and the Seebeck coefficient is significantly increased. The thermal conductivity is reduced by the applied tensile strain due to the phonon softening. At the strain of 6%, the maximal ZT value of 2.4 is obtained for the p-type doped ZrS2 monolayer at 300 K, which is 4.3 times larger than that of the unstrained system.

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arXiv2016

Spin dynamics, electronic and thermal transport properties of two-dimensional CrPS4 single crystal

2-Dimensional (2D) CrPS4 single crystals have been grown by the chemical vapor transport method. The crystallographic, magnetic, electronic and thermal transport properties of the single crystals were investigated by the room-temperature X-ray diffraction, electrical resistivity \r{ho}(T), specific heat CP(T) and the electronic spin response (ESR) measurements. CrPS4 crystals crystallize into a monoclinic structure. The electrical resistivity \r{ho}(T) shows a semiconducting behavior with an energy gap Ea=0.166 eV. The antiferromagntic (AFM) transition temperature is about TN=36 K. The spin flipping induced by the applied magnetic field is observed along the c axis. The magnetic phase diagram of CrPS4 single crystal has been discussed. The extracted magnetic entropy at TN is about 10.8 J/mol K, which is consistent with the theoretical value R ln(2S + 1) for S = 3/2 of the Cr3+ ion. Based on the mean-field theory, the magnetic exchange constants J1 and Jc corresponding to the interactions of the intralayer and between layers are about 0.143 meV and -0.955 meV are obtained based on the fitting of the susceptibility above TN, which agree with the results obtained from the ESR measurements. With the help of the strain for tuning the magnetic properties, monolayer CrPS4 may be a promising candidate to explore 2D magnetic semiconductors.

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arXiv2016

1T`-MoTe2 single crystal: a possible topological superconductor

We measured the magnetoresistvity (MR) properties of the 1T`-MoTe2 single crystal under the magnetic field up to 33 T.By analyzing the Shubnikov de Haas oscillations of MR at the low temperature, single Fermi surface is revealed.From the strong oscillatory component of the longitudinal resistance ΔRxx,a linear dependence of the Landau index n on 1/B is obtained.The intercept of the Landau index plot is between 3/8 and 1/2.This clearly reveals a nontrivial π Berry`s phase, which is a distinguished feature of Dirac fermions. Accompanied by the superconductivity observed at TC=0.1 K, 1T`-MoTe2 may be a promising candidate of the topological superconductor.

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arXiv2015

Superconductivity enhancement in the S-doped Weyl semimetal candidate MoTe2

Two-dimensional (2D) transition-metal dichalcogenide (TMDs) MoTe2 has attracted much attention due to its predicted Weyl semimetal (WSM) state and a quantum spin Hall insulator in bulk and monolayer form, respectively. We find that the superconductivity in MoTe2 single crystal can be much enhanced by the partial substitution of the Te ions by the S ones. The maximum of the superconducting temperature TC of MoTe1.8S0.2 single crystal is about 1.3 K. Compared with the parent MoTe2 single crystal (TC=0.1 K), nearly 13-fold in TC is improved in MoTe1.8S0.2 one. The superconductivity has been investigated by the resistivity and magnetization measurements. MoTe2-xSx single crystals belong to weak coupling superconductors and the improvement of the superconductivity may be related to the enhanced electron-phonon coupling induced by the S-ion substitution. A dome-shape superconducting phase diagram is obtained in the S-doped MoTe2 single crystals. MoTe2-xSx materials may provide a new platform for our understanding of superconductivity phenomena and topological physics in TMDs.

cond-mat.supr-con↗

arXiv2015

Superconductivity in CaSn3 single crystal with a AuCu3-type structure

We report the superconductivity of the CaSn3 single crystal with a AuCu3-type structure, namely cubic space group Pm3m. The superconducting transition temperature TC=4.2 K is determined by the magnetic susceptibility, electrical resistivity, and heat capacity measurements. The magnetization versus magnetic field (M-H) curve at low temperatures shows the typical-II superconducting behavior. The estimated lower and upper critical fields are about 125 Oe and 1.79 T, respectively. The penetration depth λ(0) and coherence length ξ(0) are calculated to be approximately 1147 nm and 136 nm by the Ginzburg-Landau equations. The estimated Sommerfeld coefficient of the normal state γ_N is about 2.9 mJ/mol K2. ΔC/γNTC =1.13 and λep=0.65 suggest that CaSn3 single crystal is a weakly coupled superconductor. Electronic band structure calculations show a complex multi-sheet Fermi surface formed by three bands and a low density of states (DOS) at the Fermi level, which is consistent with the experimental results. Based on the analysis of electron phonon coupling of AX3 compounds (A=Ca, La, and Y; X=Sn and Pb), we theoretically proposed a way to increase TC in the system.

cond-mat.supr-con↗

arXiv2015

Strain-controlled switch between ferromagnetism and antiferromagnetism in 1T-CrX2 (X = Se, Te) monolayers

We report on the strain-induced switch between ferromagnetic (FM) and antiferromagnetic (AFM) orderings in 1T-CrX2 (X = Se, Te) monolayers based on the first-principles calculations. The CrSe2 and CrTe2 monolayers without strains are found to be AFM and FM, respectively. Under the biaxial tensile strain, the CrSe2 monolayer tends to be FM when the strain is larger than 2%. The FM state is further stabilized when the strain is increased. Moreover, the CrSe2 monolayer changes to be half-metallic when the tensile strain is larger than 10%. While for the CrTe2 monolayer, the critical strain at which the transition between the FM and AFM states occurs is compressive, of -1%. Relatively small tensile strains of 4% and 2%, respectively, can enhance the Curie temperature of CrSe2 and CrTe2 monolayers above the room temperature. The strain-induced switch between the FM and AFM states in CrSe2 (CrTe2) monolayer can be understood by the competition between the AFM Cr-Cr direct exchange and FM Cr-Se(Te)-Cr superexchange interactions. The tunable and attractive magnetic and electronic properties controlled by the flexible strain are desirable for the future nanoelectronic applications.

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arXiv2015

Spin-orbit coupling enhanced superconductivity in Bi-rich compounds ABi$_{3}$ (A=Sr and Ba)

Recently, Bi-based compounds have attracted attentions because of the strong spin-orbit coupling (SOC). In this work, we figured out the role of SOC in ABi$_{3}$ (A=Sr and Ba) by theoretical investigation of the band structures, phonon properties, and electron-phonon coupling. Without SOC, strong Fermi surface nesting leads to phonon instabilities in ABi$_{3}$. SOC suppresses the nesting and stabilizes the structure. Moreover, without SOC the calculation largely underestimates the superconducting transition temperatures ($T_{c}$), while with SOC the calculated $T_{c}$ are very close to those determined by measurements on single crystal samples. The SOC enhanced superconductivity in ABi$_{3}$ is due to not only the SOC induced phonon softening, but also the SOC related increase of electron-phonon coupling matrix elements. ABi$_{3}$ can be potential platforms to construct heterostructure of superconductor/topological insulator to realize topological superconductivity.

cond-mat.supr-con↗

arXiv2015

Ultrafast transmission electron microscopy on dynamic process of a CDW transition in 1T-TaSe2

Four-dimensional ultrafast transmission electron microscopy (4D-UTEM) measurements reveal a rich variety of structural dynamic phenomena at a phase transition in the charge-density-wave (CDW) 1T-TaSe2. Through the photoexcitation, remarkable changes on both the CDW intensity and orientation are clearly observed associated with the transformation from a commensurate (C) into an incommensurate (IC) phase in a time-scale of about 3 ps. Moreover, the transient states show up a notable "structurally isosbestic point" at a wave vector of qiso where the C and IC phases yield their diffracting efficiencies in an equally ratio. This fact demonstrates that the crystal planes parallel to qiso adopts visibly common structural features in these two CDW phases. The second-order characters observed in this nonequilibrium phase transition have been also analyzed based on the time-resolved structural data.

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arXiv2015

Disorder suppressed charge-density-wave and its origin in 1T-TaSe2-xTex

In the sake of connecting the charge-density-wave (CDW) of TaSe$_2$ and single-\emph{\textbf{q}} CDW-type distortion of TaTe$_2$, we present an overall electronic phase diagram of 1\emph{T}-TaSe$_{2-x}$Te$_x$ ($0 \leq x \leq 2$). In the experimentally prepared single crystals, the CDW is completely suppressed as $0.5 < x < 1.5$, while superconductivity emerges as $0.2 < x < 1.2$. Theoretically, similar to 1\emph{T}-TaSe$_2$ and 1\emph{T}-TaTe$_2$, the hypothetic 1\emph{T}-TaSeTe with ordered Se/Ta/Te stacking shows instability in the phonon dispersion, indicating the presence of CDW in the ideally ordered sample. The contradictory between experimental and theoretical results suggests that the CDW is suppressed by disorder in 1\emph{T}-TaSe$_{2-x}$Te$_x$. The formation and suppression of CDW are found to be independent with Fermi surface nesting based on the generated electron susceptibility calculations. The calculation of phonon linewidth suggests the strong \textbf{\emph{q}}-dependent electron-phonon coupling induced period-lattice-distortion (PLD) should be related to our observation: The doping can largely distort the TaX$_6$ (X = Se, Te) octahedra, which are disorderly distributed. The resulted puckered Ta-Ta layers are not compatible with the two-dimensional PLD. Therefore, CDW is suppressed in 1\emph{T}-TaSe$_{2-x}$Te$_x$. Our results offer an indirect evidence that PLD, which can be influenced by strong disorder, is the origin of CDW in the system.

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arXiv2015

Structure and Control of Charge Density Waves in Two-Dimensional 1T-TaS2

The layered transition metal dichalcogenides host a rich collection of charge density wave (CDW) phases in which both the conduction electrons and the atomic structure display translational symmetry breaking. Manipulating these complex states by purely electronic methods has been a long-sought scientific and technological goal. Here, we show how this can be achieved in 1T-TaS2 in the two-dimensional (2D) limit. We first demonstrate that the intrinsic properties of atomically-thin flakes are preserved by encapsulation with hexagonal boron nitride in inert atmosphere. We use this facile assembly method together with TEM and transport measurements to probe the nature of the 2D state and show that its conductance is dominated by discommensurations. The discommensuration structure can be precisely tuned in few-layer samples by an in-plane electric current, allowing continuous electrical control over the discommensuration-melting transition in 2D.

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arXiv2014

Perfect charge compensation in WTe2 for the extraordinary magnetoresistance: From bulk to monolayer

The electronic structure of WTe2 bulk and layers are investigated by using the first principles calculations. The perfect electron-hole (n-p) charge compensation and high carrier mobilities are found in WTe2 bulk, which may result in the large and non-saturating magnetoresistance (MR) observed very recently in the experiment [Ali et al., Nature 514, 205 (2014)]. The monolayer and bilayer of WTe2 preserve the semimetallic property, with the equal hole and electron carrier concentrations. Moreover, the very high carrier mobilities are also found in WTe2 monolayer, indicating that the WTe2 monolayer would have the same extraordinary MR effect as the bulk, which could have promising applications in nanostructured magnetic devices.

cond-mat.mes-hall↗

arXiv2014

Electron-doped phosphorene: A potential monolayer superconductor

We predict by first-principles calculations that the electron-doped phosphorene is a potential BCS-like superconductor. The stretching modes at the Brillouin-zone center are remarkably softened by the electron-doping, which results in the strong electron-phonon coupling. The superconductivity can be introduced by a doped electron density ($n_{2D}$) above $1.3 \times10^{14}$ cm$^{-2}$, and may exist over the liquid helium temperature when $n_{2D}>2.6 \times10^{14}$ cm$^{-2}$. The maximum critical temperature is predicted to be higher than 10 K. The superconductivity of phosphorene will significantly broaden the applications of this novel material.

cond-mat.supr-con↗

arXiv2014

Transport and Capacitance properties of Charge Density Wave in few layer 2H-TaS2 Devices

We carefully investigated the transport and capacitance properties of few layer charge density wave (CDW) 2H-TaS2 devices. The CDW transition temperature and the threshold voltage vary from device to device, which is attributed to the interlayer interaction and inhomogeneous local defects of these micro-devices based on few layer 2H-TaS2 flakes. Semiconductivity rather than metallic property of 2H-TaS2 devices was observed in our experiment at low temperature. The temperature dependence of the relative threshold voltage can be scaled to (1- T / Tr )^0.5+delta with delta=0.08 for the different measured devices with presence of the CDWs. The conductance-voltage and capacity-voltage measurements were performed simultaneously. At very low ac active voltage, we found that the hysteresis loops of these two measurements exactly match each other. Our results point out that the capacity-voltage measurements can also be used to define the threshold depinning voltage of the CDW, which give us a new method to investigate the CDWs.

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arXiv2014

Coexistence of superconductivity and charge-density-wave domain in $1T$-Fe$_x$Ta$_{1-x}$SSe

A series of $1T$-Fe$_x$Ta$_{1-x}$SSe (0 $\leq x \leq$ 0.1) single crystals was fabricated via the chemical-vapor-transport (CVT) method and investigated by structure, transport, and magnetic measurements along with the density-functional-theory (DFT) calculations. The superconductivity (SC) in parent $1T$-TaSSe can be gradually suppressed by Fe-substitution ($x\leq0.03$), accompanied by the disappearance of charge-density-wave (CDW). DFT calculations show that the Fe-substitution effectively inhibits the CDW superstructure and thereby the CDW domains are destroyed. With further increasing $x$ ($x>0.03$), the disorder-induced scattering increases, and the system enters into the possible Anderson localization (AL) state. Our results prove the SC develops in the CDW phase and coexists with the CDW domain in $1T$-TaSSe system.

cond-mat.supr-con↗

arXiv2014

Enhanced thermoelectric performance of phosphorene by strain-induced band convergence

The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The effect of the uniaxial strain on the thermoelectric properties of phosphorene was investigated by using the first-principles calculations combined with the semi-classical Boltzmann theory. When the zigzag-direction strain is applied, the Seebeck coefficient and electrical conductivity in zigzag direction can be greatly enhanced simultaneously at the critical strain of 5% where the band convergence is achieved. The largest ZT value of 1.65 at 300 K is then achieved conservatively estimated by using the bulk lattice thermal conductivity. When the armchair-direction strain of 8% is applied, the room-temperature ZT value can reach 2.12 in the armchair direction of phosphorene. Our results indicate that strain induced band convergence could be an effective method to enhance the thermoelectric performance of phosphorene.

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