Switchable hidden spin polarization and negative Poisson's ratio in two-dimensional antiferroelectric wurtzite crystals

Two-dimensional(2D)antiferroelectric materials have raised great research interest over the last decade.Here,we reveal a type of 2D antiferroelectric(AFE)crystal where the AFE polarization direction can be switched by a certain degree in the 2D plane.Such 2D functional materials are realized by stacking the exfoliated wurtzite(wz)monolayers with“self-healable”nature,which host strongly coupled ferroelasticity/antiferroelectricity and benign stability.The AFE candidates,i.e.,Zn X and Cd X(X=S,Se,Te),are all semiconductors with direct bandgap atΓpoint,which harbors switchable antiferroelectricity and ferroelasticity with low transition barriers,hidden spin polarization,as well as giant in-plane negative Poisson's ratio(NPR),enabling the co-tunability of hidden spin characteristics and auxetic magnitudes via AFE switching.The 2D AFE wz crystals provide a platform to probe the interplay of 2D antiferroelectricity,ferroelasticity,NPR,and spin effects,shedding new light on the rich physics and device design in wz semiconductors.

Comparison Between Three-Valley Model and Full Band Model in Monte Carlo Simulation of Bulk Wurtzite GaN

The Monte Carlo simulators with the three valley model and the full band Monte Carlo model are used to explore electron transport in bulk wurtzite gallium nitride (GaN).Comparison of the results based on the two models is made.The results based on both models are basically the same at the lower field region,but exhibit some differences at the higher field region.The electron average energy exhibits obvious difference at the high field region between the two models.This difference further causes several other differences of GaN properties,such as the drift velocity versus field characteristics,the repopulation.Because of the complicated energy band structures at the high energy region for wurtzite GaN,the analytical band structures in the three valley model can not cover all properties of the band structures of wurtzite GaN,so the results based on the full band Monte Carlo model should be more exact.

Polar Quasi-Confined Optical Phonon Modes in Wurtzite Quasi-One-Dimensional GaN/Al_xGa_(1-x)N Quantum Well Wires

Based on the dielectric continuum model and Loudon＇s uniaxial crystal model,quasi-confined （QC） optical phonon modes and electron-QC phonon coupling functions in quasi-one-dimensional （QID） wurtzite quantum well wires （QWWs） are deduced and analyzed. Numerical calculations on an AIN/GaN/AIN wurtzite QWW are performed. The results reveal that the dispersions of the QC modes are quite obvious only when the free wavenumber kz in the z-direction and the azimuthal quantum number m are small. The reduced behavior of the QC modes in wurtzite quantum systems is clearly observed. Through the discussion of the electron-QC mode coupling functions,it is found that the lower-frequency QC modes in the high-frequency region play a more important role in the electron-QC phonon interactions. Moreover,our computations also prove that kz and m have a similar influence on the electron-QC phonon coupling properties.

Effects of electron–optical phonon interactions on the polaron energy in a wurtzite ZnO/Mg_xZn_(1-x)O quantum well

We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contributions from various optical-phonon modes to the ground state energy as functions of the well width and Mg composition. In our calculations, we considered the effects of confined optical phonon modes, interface-optical phonon modes, and half-space phonon modes, as well as the anisotropy of the electron effective band mass, phonon frequency, and dielectric constant. Our numerical results indicate that the electron–optical phonon interactions importantly affect the polaronic energies in the ZnO/MgxZn1-xO quantum well. The electron–optical phonon interactions decrease the polaron energies. For quantum wells with narrower wells, the interface optical phonon and half-space phonon modes contribute more to the polaronic energies than the confined phonon modes. However, for wider quantum wells, the total contribution to the polaronic energy mainly comes from the confined modes. The contributions of the various phonon modes to the transition energy change differently with increasing well width. The contribution of the half-space phonons decreases slowly as the QW width increases, whereas the contributions of the confined and interface phonons reach a maximum at d ≈ 5.0 nm and then decrease slowly. However,the total contribution of phonon modes to the transition energy is negative and increases gradually with the QW width of d.As the composition x increases, the total contribution of phonons to the ground state energies increases slowly, but the total contributions of phonons to the transition energies decrease gradually. We analyze the physical reasons for these behaviors in detail.

Built-in electric field effect on cyclotron mass of magnetopolarons in a wurtzite In_xGa_(1-x)N/GaN quantum well

The cyclotron mass of magnetopolarons in wurtzite InxGa1-xN/GaN quantum well is studied in the presence of an external magnetic field by using the Larsen perturbation method. The effects of the built-in electric field and different phonon modes including interface, confined and half-space phonon modes are considered in our calculation. The results for a zinc-blende quantum well are also given for comparison. It is found that the main contribution to the transition energy comes from half-space and interface phonon modes when the well width is very small while the confined modes play a more important role in a wider well due to the location of the electron wave function. As the well width increases, the cyclotron mass of magnetopolarons first increases to a maximum and then decreases either with or without the built-in electric field in the wurtzite structure and the built-in electric field slightly reduces the cyclotron mass. The variation of cyclotron mass in a zinc-blende structure is similar to that in a wurtzite structure. With the increase of external magnetic field, the cyclotron mass of polarons almost linearly increases. The cyclotron frequency of magnetopolarons is also discussed.

Vibration Spectra of Quasi-confined Optical Phonon Modes in an Asymmetric Wurtzite AlxGa1-xN/GaN/AlyGa1-yN Quantum Well

Based on the dielectric continuum model and Loudon＇s uniaxial crystal model, the properties of the quasi. confined （QC） optical phonon dispersions and the electron-QC phonons coupling functions in an asymmetric wurtzite quantum well （QW） are deduced via the method of electrostatic .potential expanding. The present theoretical scheme can naturally reduce to the results in symmetric wurtzite QW once a set of symmetric structural parameters are chosen. Numerical calculations on an asymmetric AlN/GaN/AIo,15 Gao.85N Wurtzite Q W are performed. A detailed comparison with the symmetric wurtzite QW was also performed. The results show that the structural asymmetry of wurtzite QW changes greatly the dispersion frequencies and the electrostatic potential distributions of the QC optical phonon modes.

Screening influence on the Stark effect of impurity states in strained wurtzite GaN/Al_xGa_(1-x)N heterojunctions under pressure

The screening effect of the random-phase-approximation on the states of shallow donor impurities in free strained wurtzite GaN/AlxGa1-xN heterojunctions under hydrostatic pressure and an external electric field is investigated by using a variational method and a simplified coherent potential approximation. The variations of Stark energy shift with electric field, impurity position, A1 component and areal electron density are discussed. Our results show that the screening dramatically reduces both the blue and red shifts as well as the binding energies of impurity states. For a given impurity position, the change in binding energy is more sensitive to the increase in hydrostatic pressure in the presence of the screening effect than that in the absence of the screening effect. The weakening of the blue and red shifts, induced by the screening effect, strengthens gradually with the increase of electric field. Furthermore, the screening effect weakens the mixture crystal effect, thereby influencing the Stark effect. The screening effect strengthens the influence of energy band bending on binding energy due to the areal electron density.

Nonlinear dynamics in wurtzite InN diodes under terahertz radiation

We carry out a theoretical study of nonlinear dynamics in terahertz-driven n＋nn＋ wurtzite InN diodes by using time-dependent drift diffusion equations. A cooperative nonlinear oscillatory mode appears due to the negative differential mobility effect, which is the unique feature of wurtzite InN aroused by its strong nonparabolicity of the I＂1 valley. The appearance of different nonlinear oscillatory modes, including periodic and chaotic states, is attributed to the competition between the self-sustained oscillation and the external driving oscillation. The transitions between the periodic and chaotic states are carefully investigated using chaos-detecting methods, such as the bifurcation diagram, the Fourier spectrum and the first return map. The resulting bifurcation diagram displays an interesting and complex transition picture with the driving amplitude as the control parameter.

Polar interface and surface optical vibration spectra in multi-layer wurtzite quantum wires： transfer matrix method

The polar interface optical （IO） and surface optical （SO） phonon modes and the corresponding Froehlich electron phonon-interaction Hamiltonian in a freestanding multi-layer wurtzite cylindrical quantum wire （QWR） are derived and studied by employing the transfer matrix method in the dielectric continuum approximation and Loudon＇s uniaxial crystal model. A numerical calculation of a freestanding wurtzite GaN/AlN QWR is performed. The results reveal that for a relatively large azimuthal quantum number m or wave-number kz in the free z-direction, there exist two branches of IO phonon modes localized at the interface, and only one branch of SO mode localized at the surface in the system. The degenerating behaviours of the IO and SO phonon modes in the wurtzite QWR have also been clearly observed for a small kz or m. The limiting frequency properties of the IO and SO modes for large kz and m have been explained reasonably from the mathematical and physical viewpoints. The calculations of electron-phonon coupling functions show that the high-frequency IO phonon branch and SO mode play a more important role in the electron phonon interaction.

Phonon-assisted intersubband transitions in wurtzite GaN/In_x Ga_(1-x) N quantum wells

A detailed numerical calculation on the phonon-assisted intersubband transition rates of electrons in wurtzite CaN/InxGal-xN quantum wells is presented. The quantum-confined Stark effect, induced by the built-in electric field, and the ternary mixed crystal effect are considered. The electron states are obtained by iteratively solving the coupled SchrSdinger and Poisson equations. The dispersion properties of each type of phonon modes are considered in the derivation of Fermi＇s golden rule to evaluate the transition rates. It is indicated that the interface and half- space phonon scattering play an important role in the process of 1 2 radiative transition. The transition rate is also greatly reduced by the built-in electric field. This work can be helpful for the structural design and simulation of new semiconductor lasers.

A COMPREHENSIVE INVESTIGATION ON A PECULIAR DEFECT IN WURTZITE GaN FILM

Apeculiar crystal defect was observed by experiment of high resolution electron microscopy( HREM) .It wasidentifiedtoformed bytwothreading dislocationsand asegmentof(11 20) domain boundary. An atomicstructure model was proposed for the anomalous defect. Theresultofthe weak beam experimentofelectron microscopeaffirmedthesuggested model.Thestructuralpropertiesofseveral GaN(11 2 0) domain boundaries werestudied by Molec ular Dynamicscalculations. Thetheoreticalresultsshowedthatthelike atom bonding domain boundary, whichcomposesthe main partofthe peculiar defect, has much higher formationenergy than itcounterpartof unlike atom bonding domain boundary. Theoutcome providesanotherevidenceforthesuggested model.

Electronic structure and optical properties of the scintillation material wurtzite ZnS(Ag)

In order to investigate the effect of Ag doping(ZnS(Ag)) and Zn vacancy(V_(Zn)) on the alpha particle detection performance of wurtzite(WZ) ZnS as a scintillation cell component, the electronic structure and optical properties of ZnS, ZnS(Ag), and V_(Zn)were studied by firstprinciple calculation based on the density functional theory. The results show that the band gaps of ZnS, ZnS(Ag),and V_(Zn)are 2.17, 1.79, and 2.37 eV, respectively. Both ZnS(Ag) and V_(Zn)enhance the absorption and reflection of the low energy photons. A specific energy, about 2.9 eV,leading to decrease of detection efficiency is observed. The results indicate that Ag doping has a complex effect on the detection performance. It is beneficial to produce more visible light photons than pure WZ ZnS when exposed to the same amount of radiation, while the increase of the absorption to visible light photons weakens the detection performance. Zn vacancy has negative effect on the detection performance. If we want to improve the detection performance of WZ ZnS, Ag doping will be a good way,but we should reduce the absorption to visible light photons and control the number of Zn vacancy rigorously.

Surface saturation control on the formation of wurtzite polytypes in zinc blende SiC nanofilms grown on Si-(100) substrates

We investigate the formations of wurtzite （WZ） SiC nano polytypes in zinc blende （ZB） SiC nanofilms hetero-grown on Si-（100） substrates via low pressure chemical vapor deposition （LPCVD） by adjusting the Si/C ratio of the introduced precursors. Through SEM, TEM, and Raman characterizations, we find that the nanofilms consist of discrete WZ SiC nano polytypes and ZB SiC polytypes composed of WZ polytypes （WZ ＋ ZB） and disordered ZB SiC polytypes, respectively, according to Si/C ratios of 0.5, 1.5, and 3. We attribute the WZ polytype formation to being due to a kinetic mechanism based on the Si/C surface saturation control.

Polar Mixing Optical Phonon Spectra in Wurtzite GaN Cylindrical Quantum Dots: Quantum Size and Dielectric Effects

The interface-optical-propagating （IO-PR） mixing phonon modes of a quasi-zero-dimensional （QOD） wurtzite cylindrical quantum dot （QD） structure are derived and studied by employing the macroscopic dielectric continuum model. The analytical phonon states of IO-PR mixing modes are given. It is found that there are two types of IO-PR mixing phonon modes, i.e. p-IO//z-PR mixing modes and the z-IO//p-PR mixing modes existing in QOD wurtzite QDs. And each IO-PR mixing modes also have symmetrical and antisymmetrieal forms. Via a standard procedure of field quantization, the Frohlich Hamiltonians of electron-（IO-PR） mixing phonons interaction are obtained. Numerical calculations on a wurtzite GaN cylindrical QD are performed. The results reveal that both the radial-direction size and the axial-direction size as well as the dielectric matrix have great influence on the dispersive frequencies of the IO-PR mixing phonon modes. The limiting features of dispersive curves of these phonon modes are discussed in depth. The phonon modes ＂reducing＂ behavior of wurtzite quantum confined systems has been observed obviously in the structures. Moreover, the degenerating behaviors of the IO-PR mixing phonon modes in wurtzite QOD QDs to the IO modes and PR modes in wurtzite Q2D QW and QID QWR systems are analyzed deeply from both of the viewpoints of physics and mathematics.

Binding energies of impurity states in strained wurtzite GaN/Al_xGa_(1-x)N heterojunctions with finitely thick potential barriers

Ground state binding energies of donor impurities in a strained wurtzite GaN/AlxGal_xN heterojunction with a po- tential barrier of finite thickness are investigated using a variational approach combined with a numerical computation. The built-in electric field due to the spontaneous and piezoelectric polarization, the strain modification due to the lattice mismatch near the interfaces, and the effects of ternary mixed crystals are all taken into account. It is found that the binding energies by using numerical wave functions are obviously greater than those by using variational wave functions when impurities are located in the channel near the interface of a heterojunction. Nevertheless, the binding energies using the former functions are obviously less than using the later functions when impurities are located in the channel far from an interface. The difference between our numerical method and the previous variational method is huge, showing that the former should be adopted in further work for the relevant problems. The binding energies each as a function of hydrostatic pressure are also calculated. But the change is unobvious in comparison with that obtained by the variational method.

Anisotropy Effects on Polar Optical Vibrations in a Freestanding Wurtzite Cylindrical Quantum Dot

The properties of polar optical phonon vibrations in a quasi-zero- dimensional （QOD） anisotropic wurtzite cylindrical quantum dot （QD） are analyzed based on the dielectric continuum model and Loudon＇s uniaxial crystal model. The analytical electrostatic potentials of the phonon vibrations in the systems are deduced and solved exactly. The result shows that there exist four types of polar mixing optical phonon modes in the QOD wurtzite cylindrical QD systems. The dispersive equations and electron-phonon coupling function for the quasi-confined-half-space （QC-HS） mixing modes are derived and discussed. It is found that once the radius or the height of the QD approach infinity, the dispersive equations of the QC-HS mixing modes in the QOD cylindrical QD can naturally reduce to those of the QC and HS modes in Q2D QWs or Q1D QWWs systems. This has been analyzed reasonably from both of physicM and mathematical viewpoints.

Propagating Optical Phonon Modes and Their Electron-Phonon Interaction Hamiltonians in Asymmetric Wurtzite Nitride Semiconductor Quantum Wells

Within the framework of the dielectric continuum model and Loudon ＇s uniaxial crystal model, the properties of frequency dispersion of the propagating （PR） optical phonon modes and the coupling functions of electron-PR phonons interaction in an asymmetrical wurtzite quantum well （QW） are deduced and analyzed via the method of electrostatic potential expanding. Numerical calculation on an asymmetrical Alo.25Gao.75N/GaN/Alo.15Gao.ssN wurtzite QW were performed. The results reveal that there are infinite branches of PR phonon modes in the systems. The behaviors of frequency forbidden of PR modes in the asymmetric QWs have been clearly observed. The mathematical and physical origins for these features have been analyzed in depth. The PR optical phonon branches have been distinguished and labelled reasonably in terms of the oscillating properties of the PR modes in the well-layer material. Moreover, the amplitudes and frequency properties of the electron-PR modes coupling functions in the barrier and well materials have also been analyzed from both of the mathematical and physical viewpoints.

A Molecular Dynamics Study on the (1120) Domain Boundary Structures in Epitaxial Wurtzite GaN

A computer program has been developed for the moIlcular dynamics calculation of ionic orstrong-ionic covalent systems. Ewald summation algorithm and Keating potentiaI model areadopted to calculate the long-range Coulomb interaction and the short-range bonding forces,respectively. A theoretical study on the domain boundary structures in epitaxial wurtzite GaN film is accomplished with the program. The calculation result is used in the structure formationexplanation of an interesting defect observed by HREM experiment.

Ab Initio Calculation of Dielectric Function in Wurtzite GaN Based on Walter's Model

The wavelength-dependent and frequency-dependent dielectric function of wurtzite-GaN is cMculated totally from fundamental parameters such as the lattice constant using Waiter＇s ab initio model. The errors occurring in the cMculation are carefully reduced by/inear interpolation of energy data. The Kramers-Kronig transform of the real part of greater range is obtained by extrapolation of the reM part. The calculation is time-consuming but meaningful The long-wave results are similar to the experimental data of the photon and are useful for related investigation of properties of wide-gap semiconductors such as electron scattering like the Auger recombination and impact ionization.

Bandgap Engineering in Wurtzite GaAs Nanowires by Hydrostatic Pressure

Band structure of wurtzite （WZ） GaAs nanowires （NWs） is investigated by using photoluminescenee measurements under hydrostatic pressure at 6 K. We demonstrate that WZ GaAs NWs have a direct bandgap transition with an emission energy of 1.53eV, corresponding to the optical transition between conduction band Г7c and valence band Г9v in WZ GaAs. The direct-to-pseudodirect bandgap transition can be observed by applying a pressure approximately above 2.5 GPa.