First-principles study of strain effect on the formation and electronic structures of oxygen vacancy in SrFeO_2

Motivated by recent experimental observations of metallic conduction in the quasi-two-dimensional SrFeO_2, we study the epitaxial strain effect on the formation and electronic structures of oxygen vacancy（Vo） by first-principles calculations.The bulk SrFeO_2 is found to have the G-type antiferromagnetic ordering（G-AFM） at zero strain, which agrees with the experiment. Under compressive strain the bulk SrFeO_2 keeps the G-AFM and has the trend of Mott insulator-metal transition.Different from most of the previous similar work about the strain effect on Vo, both the tensile strain and the compressive strain enhance the Vo formation. It is found that the competitions between the band energies and the electrostatic interactions are the dominant mechanisms in determining the Vo formation. We confirm that the Vo in SrFeO_2 would induce the n-type conductivity where the donor levels are occupied by the delocalized d_（x^2-y^2） electrons. It is suggested that the vanishing of n-type conductivity observed by the Hall measurement on the strained films are caused by the shift of donor levels into the conduction band. These results would provide insightful information for the realization of metallic conduction in SrFeO_2.

Effect of strain on geometric and electronic structures of graphene on a Ru(0001) surface

The atomic and electronic structures of a graphene monolayer on a Ru（0001） surface under compressive strain are investigated by using first-principles calculations.Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru（0001） substrate separately.Considering the strain induced by the lattice mismatch,we optimize the atomic structures and investigate the electronic properties of the graphene.Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N × N superlattice and the substrate.The strain does not induce significant changes in electronic structure.Furthermore,the results calculated in the local density approximation （LDA） are compared with those obtained in the generalized gradient approximation （GGA）,showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.

Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain

oscale devices.In the present work,we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field by using the first-principles calculations based on density functional theory(DFT).The results demonstrate that the germanane/antimonene vdW heterostructure behaves as a metal in a[1,,0.6]V/A range,while it is a direct semiconductor in a[0.5,0.2]V/A range,and it is an indirect semiconduc-tor in a[0.3,1.0]V/A range.Interestingly,the band alignment of germanane/antimonene vdW heterostructure appears astype-II feature both in a[0.5,0.1]range and in a[0.3,1]V/A range,while it shows the type-I character at 0.2 V/A.In ad-dition,we find that the germanane/antimonene vdW heterostructure is an indirect semiconductor both in an in-plane biaxial strain range of[[5%,,3%]and in an in-plane biaxial strain range of[3%,5%],while it exhibits a direct semiconductor character in an in-plane biaxial strain range of[2%,2%].Furthermore,the band alignment of the germanane/antimonene vdW heterostructure changes from type-II to type-I at an in-plane biaxial strain of 3%.The adjustable electronic structure of this germanane/antimonene vdW heterostructure will pave the way for developing the nanoscale devices.

Electronic Structure and Visible-Light Absorption of Transition Metals(TM=Cr,Mn, Fe, Co) and Zn-Codoped SrTiO_3: a First-Principles Study

First-principles calculations are performed on the influence of transition metal（TM=Cr, Mn, Fe, Co） as codopants on the electronic structure and visible-light absorption of Zn-doped Sr TiO_3. The calculated results show that（Zn,Mn）-codoped Sr TiO_3 requires the smallest formation energy in four codoping systems. The structures of the codoped systems display obvious lattice distortion, inducing a phase transition from cubic to rhombohedral after codoping. Some impurity Cr, Mn and Co 3d states appear below the bottom of conduction band and some Fe 3d states are located above the top of valence band, which leads to a significant narrowing of band gap after transition metal codoping. The enhancement of visible-light absorption are observed in transition metals（TM=Cr, Mn, Fe, Co） and Zn codoped Sr TiO_3 systems. The prediction calculations suggested that the（Zn,Mn）-and（Zn,Co）-codoped SrTiO_3 could be the desirable visible-light photocatalysts.

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.

压力下纤锌矿ZnS电子结构的第一性原理研究

计算了纤锌矿ZnS以及压力体系下的电子结构,分析和比较了体系的能带结构、态密度、费米能级以及应力对ZnS体系电子结构的影响。所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。结果表明:随着压力的逐渐增大,Zn-S键长缩短,相互作用增强,价带与导带分别向低能和高能方向移动,带隙Eg展宽,这从理论上解释了ZnS带边和能隙与压力的关系。

Electronic structures and optical properties of Ⅲ_A-doped wurtzite Mg_(0.25)Zn_(0.75)O

The energy band structures, density of states, and optical properties of IliA-doped wurtzite Mg0.25Zn0.75O （IIIA= A1, Ga, In） are investigated by a first-principles method based on the density functional theory. The calculated results show that the optical bandgaps of Mg0.25Zn0.75O：IIIA are larger than those of Mg0.25Zn0.75O because of the Burstein-Moss effect and the bandgap renormalization effect. The electron effective mass values of Mg0.25Zn0.75O：IIIA are heavier than those of Mgo.25Zno.750, which is in agreement with the previous experimental result. The formation energies of MgZnO：Al and MgZnO：Ga are smaller than that of MgZnO：In, while their optical bandgaps are larger, so MgZnO：Al and MgZnO：Ga are suitable to be fabricated and used as transparent conductive oxide films in the ultra-violet （UV） and deep UV optoelectronic devices.

Electronic properties of size-dependent MoTe2/WTe2 heterostructure

Lateral two-dimensional(2D) heterostructures have opened up unprecedented opportunities in modern electronic device and material science. In this work, electronic properties of size-dependent MoTe2/WTe2 lateral heterostructures(LHSs)are investigated through the first-principles density functional calculations. The constructed periodic multi-interfaces patterns can also be defined as superlattice structures. Consequently, the direct band gap character remains in all considered LHSs without any external modulation, while the gap size changes within little difference range with the building blocks increasing due to the perfect lattice matching. The location of the conduction band minimum(CBM) and the valence band maximum(VBM) will change from P-point to Γ-point when m plus n is a multiple of 3 for A-mn LHSs as a result of Brillouin zone folding. The bandgap located at high symmetry Γ-point is favourable to electron transition, which might be useful to optoelectronic device and could be achieved by band engineering. Type-II band alignment occurs in the MoTe2/WTe2 LHSs, for electrons and holes are separated on the opposite domains, which would reduce the recombination rate of the charge carriers and facilitate the quantum efficiency. Moreover, external biaxial strain leads to efficient bandgap engineering. MoTe2/WTe2 LHSs could serve as potential candidate materials for next-generation electronic devices.

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

The electronic structures and optical properties of N-doped Zn O bulks and nanotubes are investigated using the firstprinciples density functional method. The calculated results show that the main optical parameters of Zn O bulks are isotropic（especially in the high frequency region）, while Zn O nanotubes exhibit anisotropic optical properties. N doping results show that Zn O bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped Zn O bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the[001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of Zn O bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet（UV）（100 nm～ 300 nm）. For each of N-doped Zn O bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of Zn O.