Qingyun Zhang

Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers.

First-principles calculations are performed to explore the geometry, bonding, and electronic structures of six ultrathin photovoltaic heterostructures consisting of pristine and B- or N-doped fullerenes and MoS2 or WS2 monolayers. The fullerenes prefer to be attached with a hexagon parallel to the monolayer, where B and N favor proximity to the monolayer. The main electronic properties of the subsystems stay intact, suggesting weak interfacial interaction. Both the C60/MoS2 and C60/WS2 systems show type-II band alignments. However, the built-in potential in the former case is too small to effectively drive electron-hole separation across the interface, whereas the latter system is predicted to show good photovoltaic performance. Unfortunately, B and N doping destroys the type-II band alignment on MoS2 and preserves it only in one spin channel on WS2, which is unsuitable for excitonic solar cells. Our results suggest that the C60/WS2 system is highly promising for excitonic solar cells.

Origin of the Phase Transition in Lithiated Molybdenum Disulfide

Phase transitions and phase engineering in two-dimensional MoS2 are important for applications in electronics and energy storage. By in situ transmission electron microscopy, we find that H-MoS2 transforms to T-LiMoS2 at the early stages of lithiation followed by the formation of Mo and Li2S phases. The transition from H-MoS2 to T-LiMoS2 is explained in terms of electron doping and electron-phonon coupling at the conduction band minima. Both are essential for the development of two-dimensional semiconductor-metal contacts based on MoS2 and the usage of MoS2 as anode material in Li ion batteries.

Large Spin-Valley Polarization in Monolayer MoTe2 on Top of EuO(111).

The electronic properties of monolayer MoTe2 on top of EuO(111) are studied by first-principles calculations. Strong spin polarization is induced in MoTe2 , which results in a large valley polarization. In a longitudinal electric field this will result in a valley and spin-polarized charge Hall effect. The direction of the Hall current as well as the valley and spin polarizations can be tuned by an external magnetic field.

Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te)

A combination of density functional theory, an empirical model, and Monte Carlo simulations is used to shed light on the evolution of the atomic distribution in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te) as a function of the W concentration and temperature. Both random and ordered phases are discovered and the origin of the phase transitions is clarified. While the empirical model predicts at x = 1/3 and 2/3 ordered alloys, Monte Carlo simulations suggest that they only exist at low temperature due to a small energetic preference of Mo-X-W over Mo-X-Mo and W-X-W interactions, explaining the experimental observation of random alloy Mo1−xWxS2. Negative formation energies point to a high miscibility. Tunability of the band edges and band gaps by alteration of the W concentration gives rise to a broad range of applications.

Perpendicular magnetic anisotropy in Ta|Co40Fe40B20|MgAl2O4 structures and perpendicular CoFeB|MgAl2O4|CoFeB magnetic tunnel junction

Magnetic properties of Co40Fe40B20 (CoFeB) thin films sandwiched between Ta and MgAl2O4 layers have been systematically studied. For as-grown state, Ta/CoFeB/MgAl2O4 structures exhibit good perpendicular magnetic anisotropy (PMA) with interface anisotropy Ki = 1.22 erg/cm2, which further increases to 1.30 erg/cm2 after annealing, while MgAl2O4/CoFeB/Ta multilayer shows in-plane magnetic anisotropy and must be annealed in order to achieve PMA. For bottom CoFeB layer, the thickness window for PMA is from 0.6 to 1.0 nm, while that for top CoFeB layer is between 0.8 and 1.4 nm. Perpendicular magnetic tunnel junctions (p-MTJs) with a core structure of CoFeB/MgAl2O4/CoFeB have also been fabricated and tunneling magnetoresistance ratio of about 36% at room temperature and 63% at low temperature have been obtained. The intrinsic excitations in the p-MTJs have been identified by inelastic electron-tunneling spectroscopy.

A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations

Lithium, sodium and magnesium have attracted wide attention as potential ions for rechargeable batteries. The Materials Project database of high throughput first principles calculations is used to investigate the phase transitions of SnO2 during ion intercalation and extraction. Various intermediate phases are predicted to be formed during the first intercalation, whereas in later cycles other intermediate phases are encountered. The volume expansions after intercalation and extraction are analyzed. We show that different lithium and sodium oxide products found in recent experiments are due to different oxygen chemical potentials.

Lead monoxide: a two-dimensional ferromagnetic semiconductor induced by hole-doping

We employ first-principles calculations to demonstrate ferromagnetic ground states for single- and multi-layer lead monoxide (PbO) under hole-doping, originating from a van Hove singularity at the valence band edge. Both the sample thickness and applied strain are found to have huge effects on the electronic and magnetic properties. Multi-layer PbO is an indirect band gap semiconductor, while a direct band gap is realized in the single-layer limit. In hole-doped single-layer PbO, biaxial tensile strain can enhance the stability of the ferromagnetic state.

Dynamics of single photon transport in a one-dimensional waveguide two-point coupled with a Jaynes-Cummings system

We study the dynamics of an ultrafast single photon pulse in a one-dimensional waveguide two-point coupled with a Jaynes-Cummings system. We find that for any single photon input the transmissivity depends periodically on the separation between the two coupling points. For a pulse containing many plane wave components it is almost impossible to suppress transmission, especially when the width of the pulse is less than 20 times the period. In contrast to plane wave input, the waveform of the pulse can be modified by controlling the coupling between the waveguide and Jaynes-Cummings system. Tailoring of the waveform is important for single photon manipulation in quantum informatics.

Transmission comb of a distributed Bragg reflector with two surface dielectric gratings

The transmission behaviour of a distributed Bragg reector (DBR) with surface dielectric gratings on top and bottom is studied. The transmission shows a comb-like spectrum in the DBR band gap, which is explained in the Fano picture. The number density of the transmission peaks increases with increasing number of cells of the DBR, while the ratio of the average full width at half maximum to the corresponding average free spectral range, being only few percent for both transversal electric and magnetic waves, is almost invariant. The transmission peaks can be narrower than 0.1 nm and are fully separated from each other in certain wavebands. We further prove that the transmission combs are robust against randomness in the heights of the DBR layers. Therefore, the proposed structure is a candidate for an ultra-narrow-band multichannel filter or polarizer.

Spin-Charge Separation in Finite Length Metallic Carbon Nanotubes

Using time-dependent density functional theory, we study the optical excitations in finite length carbon nanotubes. Evidence of spin-charge separation is given in the spacetime domain. We demonstrate that the charge density wave is due to collective excitations of electron singlets, while the accompanying spin density wave is due to those of electron triplets. The Tomonaga-Luttinger liquid parameter and density-density interaction are extrapolated from the first-principles excitation energies. We show that the density-density interaction increases with the length of the nanotube. The singlet and triplet excitation energies, on the other hand, decrease for increasing length of the nanotube. Their ratio is used to establish a first-principles approach for deriving the Tomonaga-Luttinger parameter (in excellent agreement with experimental data). Time evolution analysis of the charge and spin line densities evidences that the charge and spin density waves are elementary excitations of metallic carbon nanotubes. Their dynamics show no dependence on each other.