Shu-Shen Li

Monolayer behaviour in bulk ReS 2 due to electronic and vibrational decoupling

Semiconducting transition metal dichalcogenides consist of monolayers held together by weak forces where the layers are electronically and vibrationally coupled. Isolated monolayers show changes in electronic structure and lattice vibration energies, including a transition from indirect to direct bandgap. Here we present a new member of the family, rhenium disulphide (ReS2), where such variation is absent and bulk behaves as electronically and vibrationally decoupled monolayers stacked together. From bulk to monolayers, ReS2 remains direct bandgap and its Raman spectrum shows no dependence on the number of layers. Interlayer decoupling is further demonstrated by the insensitivity of the optical absorption and Raman spectrum to interlayer distance modulated by hydrostatic pressure. Theoretical calculations attribute the decoupling to Peierls distortion of the 1T structure of ReS2, which prevents ordered stacking and minimizes the interlayer overlap of wavefunctions. Such vanishing interlayer coupling enables probing of two-dimensional-like systems without the need for monolayers.

Photoresponsive and Gas Sensing Field-Effect Transistors based on Multilayer WS2 Nanoflakes

The photoelectrical properties of multilayer WS2 nanoflakes including field-effect, photosensitive and gas sensing are comprehensively and systematically studied. The transistors perform an n-type behavior with electron mobility of 12 cm2/Vs and exhibit high photosensitive characteristics with response time (τ) of <20 ms, photo-responsivity (Rλ) of 5.7 A/W and external quantum efficiency (EQE) of 1118%. In addition, charge transfer can appear between the multilayer WS2 nanoflakes and the physical-adsorbed gas molecules, greatly influencing the photoelectrical properties of our devices. The ethanol and NH3 molecules can serve as electron donors to enhance the Rλ and EQE significantly. Under the NH3 atmosphere, the maximum Rλ and EQE can even reach 884 A/W and 1.7 × 105%, respectively. This work demonstrates that multilayer WS2 nanoflakes possess important potential for applications in field-effect transistors, highly sensitive photodetectors, and gas sensors, and it will open new way to develop two-dimensional (2D) WS2-based optoelectronics.

Electronic structural Moiré pattern effects on MoS2/MoSe2 2D heterostructures

The structural and electronic properties of MoS2/MoSe2 bilayers are calculated using first-principles methods. It is found that the interlayer van der Waals interaction is not strong enough to form a lattice-matched coherent heterostructure. Instead, a nanometer-scale Moiré pattern structure will be formed. By analyzing the electronic structures of different stacking configurations, we predict that the valence-band maximum (VBM) state will come from the Γ point due to interlayer electronic coupling. This is confirmed by a direct calculation of a Moiré pattern supercell containing 6630 atoms using the linear scaling three-dimensional fragment method. The VBM state is found to be strongly localized, while the conduction band minimum (CBM) state is only weakly localized, and it comes from the MoS2 layer at the K point. We predict such wave function localization can be a general feature for many two-dimensional (2D) van der Waals heterostructures and can have major impacts on the carrier mobility and other electronic and optical properties.

Binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot: Quantum confinement and Stark effects

We calculate the binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot (QD) in the framework of effective-mass envelope-function theory using the plane wave basis. The variation of the binding energy with edge length, position of the impurity, and external electric field is studied in detail. A finite potential model is adopted in our calculations. Compared with the infinite potential model [C. I. Mendoza et al., Phys. Rev. B 71, 075330 (2005)], the following results are found: (1) if the impurity is located in the interior of the QD, our results give a smaller binding energy than the infinite potential model; (2) the binding energies are more sensitively dependent on the applied electric field in the finite potential model; (3) the infinite potential model cannot give correct results for a small QD edge length for any location of the impurity in the QD; (4) some degeneracy is lifted when the dot is no longer cubic.

Quantum computing

Quantum computing is a quickly growing research field. This article introduces the basic concepts of quantum computing, recent developments in quantum searching, and decoherence in a possible quantum dot realization.

InAs/GaAs single-electron quantum dot qubit

The time evolution of the quantum mechanical state of an electron is calculated in the framework of the effective-mass envelope function theory for an InAs/GaAs quantum dot. The results indicate that the superposition state electron density oscillates in the quantum dot, with a period on the order of femtoseconds. The interaction energy E-ij between two electrons located in different quantum dots is calculated for one electron in the ith pure quantum state and another in the jth pure quantum state. We find that E-11]E-12]E-22, and E-ij decreases as the distance between the two quantum dots increases. We present a parameter-phase diagram which defines the parameter region for the use of an InAs/GaAs quantum dot as a two-level quantum system in quantum computation. A static electric field is found to efficiently prolong the decoherence time. Our results should be useful for designing the solid-state implementation of quantum computing

Thermal entanglement in a two-qubit Heisenberg XXZ spin chain under an inhomogeneous magnetic field

The thermal entanglement in a two-qubit Heisenberg XXZ spin chain is investigated under an inhomogeneous magnetic field b. We show that the ground-state entanglement is independent of the interaction of z-component J(z). The thermal entanglement at the fixed temperature can be enhanced when J(z) increases. We strictly show that for any temperature T and J(z), the entanglement is symmetric with respect to zero inhomogeneous magnetic field, and the critical inhomogeneous magnetic field b(c) is independent of J(z). The critical magnetic field B-c increases with the increasing parallel to b parallel to but the maximum entanglement value that the system can arrive at becomes smaller.

Electronic structure and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/AlxGa1-xAs quantum dot

We calculate the electronic structures and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/AlxGa1-xAs quantum dot (QD) in the framework of effective-mass envelope-function theory. The variation of the electronic structures and binding energy with the QD structure parameters and the position of the impurity are studied in detail. We find that (1) acceptor impurity energy levels depend more sensitively on the size of the QD than those of a donor impurity; (2) all impurity energy levels strongly depend on the GaAs quantum well (QW) width; (3) a donor impurity in the QD has only one binding energy level except when the GaAs QW is large; (4) an acceptor impurity in the QD has two binding energy levels, which correspond to heavy- and light-hole quantum states; (5) the binding energy has a maximum value when the impurity is located below the symmetry axis along the growth direction; and (6) the binding energy has a minimum value when the impurity is located at the top corner of the QD. (c) 2006 American Institute of Physics.

Spin-polarized transport through an Aharonov-Bohm interferometer with Rashba spin-orbit interaction

We study electron transport through an Aharonov-Bohm (AB) interferometer with a noninteracting quantum dot in each of its arms. Both a magnetic flux ϕ threading through the AB ring and the Rashba spin-orbit (SO) interaction inside the two dots are taken into account. Due to the existence of the SO interaction, the electrons flowing through different arms of the AB ring will acquire a spin-dependent phase factor in the tunnel-coupling strengths. This phase factor, as well as the influence of the magnetic flux, will induce various interesting interference phenomena. We show that the conductance and the local density of states can become spin polarized by tuning the magnetic flux and the Rashba interaction strength. Under certain circumstances, a pure spin-up or spin-down conductance can be obtained when a spin-unpolarized current is injected from the external leads. Therefore, the electron spin can be manipulated by adjusting the Rashba spin-orbit strength and the structure parameters.

Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the n-conducting ZnO Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V-Zn, V-O) on the ferromagnetism is also discussed