Jian-Min Zhang

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.

Electronic structure and its external electric field modulation of PbPdO 2 ultrathin slabs with (002) and (211) preferred orientations

The Electronic structure of PbPdO2 with (002) and (211) preferred orientations were investigated using first-principles calculation. The calculated results indicate that, (002) and (211) orientations exhibit different electric field dependence of band-gap and carrier concentration. The small band gap and more sensitive electric field modulation of band gap were found in (002) orientation. Moreover, the electric field modulation of the resistivity up to 3–4 orders of magnitude is also observed in (002) slab, which reveals that origin of colossal electroresistance. Lastly, electric field modulation of band gap is well explained. This work should be significant for repeating the colossal electroresistance.

Engineering Topological Surface State of Cr-doped Bi 2 Se 3 under external electric field

External electric field control of topological surface states (SSs) is significant for the next generation of condensed matter research and topological quantum devices. Here, we present a first-principles study of the SSs in the magnetic topological insulator (MTI) Cr-doped Bi2Se3 under external electric field. The charge transfer, electric potential, band structure and magnetism of the pure and Cr doped Bi2Se3 film have been investigated. It is found that the competition between charge transfer and spin-orbit coupling (SOC) will lead to an electrically tunable band gap in Bi2Se3 film under external electric field. As Cr atom doped, the charge transfer of Bi2Se3 film under external electric field obviously decreases. Remarkably, the band gap of Cr doped Bi2Se3 film can be greatly engineered by the external electric field due to its special band structure. Furthermore, magnetic coupling of Cr-doped Bi2Se3 could be even mediated via the control of electric field. It is demonstrated that external electric field plays an important role on the electronic and magnetic properties of Cr-doped Bi2Se3 film. Our results may promote the development of electronic and spintronic applications of magnetic topological insulator.

Work function change of Ni, HfO2 films and Ni/HfO2 interfaces as a function of external electric field

In this paper, the effects of external electric field on the work functions for Ni(001), Ni(111), HfO2(001) and HfO2(111) films and the effective work functions for Ni(001)/HfO2(001) and Ni(111)/HfO2(111) interfaces were studied by first-principles methods based on density functional theory (DFT). It is found that the work functions for all the systems change linearly with the strength of external electric field. Comparing the slopes of the work function variation versus external electric field strength for Ni, HfO2 films and Ni/HfO2 interfaces, we have found that the response of the effective work function to external electric field for Ni/HfO2 interfaces is determined by the response of the HfO2 side to external electric field.

Ab initio study of ferromagnetism in N doped ZnO and its stabilization by Li co-doping

Spin-resolved electronic properties of N doped ZnO is investigated from ab initio calculations based on density functional theory (DFT). It is found that single N atom at O site in ZnO becomes spin polarized with its many neighboring atoms with a total magnetic moment of 1.0 muB. Band structure of ZnO doped with 6.25% of N shows a half metallic character with hole states in the minority channel. Though the ferromagnetic coupling is weak in the system, Li co-doping greatly enhance the ferromagnetism. The results of our calculations suggest the possibility of fabricating ZnO based DMS by (N, Li) co-doping.

Effects of graphene intercalation on dielectric reliability of HfO 2 and modulation of effective work function for Ni/Gr/c-HfO 2 interfaces: first-principles study

We have investigated the effects of graphene intercalation on dielectric reliability of HfO2 for Ni/Gr/HfO2 interfaces, and the effects of graphene intercalation and interfacial atom vacancy on the effective work function (EWF) of Ni/Gr/HfO2 interfaces using first-principle calculation based on density functional theory. The calculated results indicate that graphene intercalation can improve dielectric reliability of HfO2 dielectric even for the interfaces having interfacial oxygen vacancy or a small amount carbon vacancy. Moreover, the calculated results indicate that, inserting graphene into Ni/HfO2 interface induces the EWF’s to decline, and controlling interfacial oxygen or carbon vacancy can effectively tune the EWF of Ni/Gr/HfO2 interface. Our work strongly suggests that the use of graphene synthesized into Ni/HfO2 interface is a very effective way to improve the interface quality, and controlling interfacial oxygen or carbon vacancy is also an attractive and promising way for modulating the EWF of Ni/Gr/HfO2 interfaces.

Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs

Electronic structure and corresponding electrical properties of PbPdO2 and PbPd0.75Co0.25O2 ultrathin slabs with (002) preferred orientation were systematically investigated using first-principles calculations. The calculated results revealed the strain induced evidently the changes of band structure and carrier concentration in both slabs. It was also found that PbPdO2 and PbPd0.75Co0.25O2 ultrathin slabs exhibited evident differences in the external strain dependence of the band gap and charge carrier concentration, which was strongly dependent on bond angle and bond length induced by in-plane anisotropy strain. Interestingly, the carrier concentration of the PbPd0.75Co0.25O2 slab could increase up to 5–6 orders of magnitude with the help of external strain, which could explain the potential mechanism behind the observed colossal strain-induced electrical behaviors. This work demonstrated that the influence of the doping effect in the case of PbPdO2 could be a potentially fruitful approach for the development of promising piezoresistive materials.

The local magnetic moment and electron transfer of ZnO-based dilute magnetic semiconductors

The electronic structures and magnetic properties of ZnO semiconductors doped with Cu, Co, C, Al and S are studied by first-principles calculation. The electronic transfer among Zn, O and doped atoms, and the differences of the number of electron between spin-up and spin-down, Δs, Δp, Δd for s, p and d orbits of these atoms, are analyzed in detail. It is found that, the ferromagnetic ground state is stabilized by its half-metallic electronic structure, and the strong local magnetic moments in Zn1−xCoxO, Zn1−xCuxO and ZnO1-xCx (x = 5.55%) DMSs originate mainly from the strong hybridizations between Cu-3d and O-2p, Co-3d and O-2p, Zn-3d and C-2p electrons. It is considered that the requirements to give rise to the ferromagnetism in the DMSs are the strong local magnetic moment and the electron transfer. The magnetic coupling in Zn1-xCoxO, Zn1-xCuxO and ZnO1-xCx is also considered to be a RKKY interaction.

Cr doped topological insulator Bi2Se3 under external electric field: A first-principle study

In this paper, we investigated the magnetic topological insulator (MTI) Cr-doped Bi2Se3 film using first principles calculations based on the density functional theory (DFT). The band structure of Cr doped 3QL-Bi2Se3 film was calculated comparing with pure Bi2Se3 film. Our results demonstrate that the doping of Cr atom changes the degenerate surface state of pure Bi2Se3, inducing the ferromagnetism. Under the external electric field, the band gap of pure Bi2Se3 films is determined by the charge transfer and the effect of spin-orbital coupling (SOC). For the MTI, the electric field will redistribute the electrons and enhance the magnetism. Our results will further promote the development of the electronic and spintronic applications of topological insulator.