Band offsets engineering at Cd_xZn_(1-x)S/Cu_2ZnSnS_4 heterointerface

Cd_xZn_(1-x)S/Cu_2ZnSnS_4 (CZTS)-based thin film solar cells usually use Cd S as a buffer layer, but due to its smaller band gap(2.4 e V), Cd S film has been replaced with higher band gap materials. The cadmium zinc sulfide(Cd Zn S) ternary compound has a higher band gap than other compounds, which leads to a decrease in window absorption loss. In this paper, the band offsets at Cd_xZn_(1-x)S/Cu_2ZnSnS_4 (CZTS) heterointerface are calculated by the first-principles, densityfunctional and pseudopotential method. The band offsets at Cd_(1-x)Zn_x S/CZTS heterointerface are tuned by controlling the composition of Zn in Cd_(1-x)Zn_x S alloy, the calculated valence band offsets are small, which is consistent with the commonanion rule. The favorable heterointerface of type-I with a moderate barrier height( 0.3 e V) can be obtained by controlling the composition of Zn in Cd_(1-x)Zn_x S alloy between 0.25 and 0.375.     

First-Principles GGA+U Study of Intermediate-Band Characters from Zn_(1-x)M_xO(M=3d Transition-Metal) Alloys Suitable for High Efficiency Solar Cell

The electronic structure characters are calculated for the Zn_(1-x)M_xO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms(M),in order to find out which of these alloys could provide an intermediate band material used for fabricating high efficiency soiar cell.Especially,among of these alloys,the electronic structure character and optical performance of Zn_(1-x)Cr_xO alloys clearly show an intermediate band Med partially and isolated from the VB and the CB in energy band structure of ZnO host,and the intermediate band characters can be preserved with increasing Cr concentrations no more than 8.33%in Zn_(1-x)Cr_xO alloys,at the same time,the ratio 0.52 of E_g~(FC) to E_g~(VE) in Zn_(1-x)Cr_xO,(x = 4.16%) alloy is closest to the optimal ratio of 0.57.Besides,compared to the ZnO,the optical absorption does indicate a great improved absorption below the calculated band gap of the ZnO and an enhancement of the optical absorption in the whole solar spectral energy range.     

Using the Hg_xMg_(1-x)Te ternary compound as a room temperature photodetector: The electronic structure,charge transport,and response function of the energetic electromagnetic radiation

In the present work, firstly, a first-principles study of the structural, electronic, and electron transport properties of the Hg_xMg_(1-x)Te(HMT) ternary compound is performed using the ABINIT package and the results are compared with Cd_(0.9)Zn_(0.1) Te(CZT) as a current room-temperature photodetector. Next, the response functions of Hg_(0.6)Mg_(0.4)Te and Cd_(0.9)Zn_(0.1)Te under electromagnetic irradiation with 0.05 Me V, 0.2 MeV, 0.661 MeV and 1.33 MeV energies are simulated by using the MCNP code. According to these simulations, the Hg_(0.6)Mg_(0.4)Te ternary compound is suggested as a good semiconductor photodetector for use at room temperature.     

第一性原理研究硫化镉高压相变及其电子结构与弹性性质

采用第一性原理研究了CdS的六方纤锌矿(WZ), 立方闪锌矿(ZB) 和岩盐矿(RS)相在高压条件下的相稳定性、 相变点、电子结构以及弹性性能.WZ相与RS 相可以在相应的压强范围内稳定存在, 而ZB相不能稳定存在.压强大于2.18 GPa时, WZ相向RS相发生金属化相变.WZ相中S原子电负性大于Cd, 且电负性差值小于1.7, CdS的WZ相为共价晶体.高压作用下, S原子半径被强烈压缩, 有效核电荷增加, 对层外电子吸引能力提高, 电负性急剧增大, 导致S与Cd的电负性差值大于1.7, CdS的RS相以离子晶体存在. WZ相的C₄₄随压强增加呈下降趋势, 导致WZ相力学不稳定, 并向RS相转变.当压强大于2.18 GPa时, RS相C₁₁, C₁₂随压强增加而增大, 并且C₄₄保持稳定, 说明RS相具有良好的高压稳定性与力学性能. 关键词： 第一性原理 相变 电子结构 弹性性质     

Controllable synthesis,characterization,and growth mechanism of hollow Zn_x Cd_(1-x) S spheres generated by a one-step thermal evaporation method

Novel hollow ZnxCdl xS spheres that are uniform in size are synthesized through the one-step thermal evaporation of a mixture of Zn and CdS powder. From an X-ray diffraction （XRD） study, the hexagonal wurtzite phase of ZnxCdl_xS is verified, and the Zn mole fraction （x） is determined to be 0.09. According to the experimental results, we propose a mechanism for the growth of Zn0.09Cd0.91S hollow spheres. The results of the cathodoluminescence investigation indicate uniform Zn, Cd, and S distribution of alloyed Zn0.09Cd0.91S, instead of separate CdS, ZnS, or nanocrystals of a core- shell structure. To the best of our knowledge, the fabrication of ZnxCd1-xS hollow spheres of this kind by one-step thermal evaporation has never been reported. This work would present a new method of growing and applying hollow spheres on Si substrates, and the discovery of the Zn0.09Cd0.91S hollow spheres would make the investigation of ZnxCd1-xS micro/nanostructures more interesting and intriguing.     

Hole-mediated stabilization of cubic GaN

We propose here a new approach to stabilize the cubic zinc-blende (ZB) phase by incorporation of impurities into a compound that has a hexagonal wurtzite (WZ) ground state. For GaN, we suggest that this can be achieved by adding 3d acceptors such as Zn, Mn, or Cu because the p-d repulsion between the 3d impurity levels and the valence band maximum is larger in the ZB phase than in the WZ phase. This makes the top of the valence states of the ZB structure higher than that of the WZ structure. As holes are created at the top of the valence states by the impurities, it will cost less energy for the holes to be created in the ZB structure, thus stabilizing this phase. Our first-principles total energy calculations confirm this novel idea.     

The influence of magnetic sublattice dilution on magnetic order in CeNiGe3 and UNiSi2

Polycrystalline samples of the Y-diluted antiferromagnet CeNiGe(3) (T(N)?=?5.5?K) and Th-diluted ferromagnet UNiSi(2) (T(C)?=?95?K) were studied by means of x-ray powder diffraction, magnetization and specific heat measurements performed in a wide temperature range. The lattice parameters of the Ce(1-x)Y(x)NiGe(3) alloys decrease linearly with increasing Y content, while the unit cell volume of U(1-x)Th(x)NiSi(2) increases linearly with increasing Th content. The ordering temperatures of the systems decrease monotonically with increasing x down to about 1.2?K in Ce(0.4)Y(0.6)NiGe(3) and 26?K in U(0.3)Th(0.7)NiSi(2), forming a dome of long-range magnetic order on their magnetic phase diagrams. The suppression of the magnetic order is associated with distinct broadening of the anomalies at T(N,C) due to crystallographic disorder being a consequence of the alloying. Below the magnetic percolation threshold x(c) of about 0.68 and 0.75 in the Ce- and U-based alloys, respectively, the long-range magnetic order smoothly evolves into a short-range one, forming a tail on the magnetic phase diagrams. The observed behaviour of Ce(1-x)Y(x)NiGe(3) and U(1-x)Th(x)NiSi(2) is characteristic of diluted magnetic alloys.     

CdSe/ZnSe异质结构中Zn1－xCdxSe量子岛(点)的显微荧光光谱和显微拉曼光谱研究

利用显微荧光和显微拉曼光谱,研究了分子束外延生长的CdSe/ZnSe异质结构中,由两种不同机理形成的两类具有不同尺寸和组分的Zn1-xCdxSe量子岛.4.2 K时的显微荧光光谱表明,当CdSe淀积厚度由1.8 ML增加到2.3ML时,Zn1-xCdxSe量子岛的激子荧光峰有166 meV的较大红移,这是量子岛尺寸改变引起的量子限制势能变化所不能完全解释的.经过对样品的显微荧光和显微拉曼光谱的对比分析,发现还存在另外两种引起量子岛荧光峰较大红移的机理：一方面是因为随着CdSe淀积厚度的增加,具有更低能态的大岛密度的增加,并逐渐取代小岛而主导Zni-xCdxSe量子岛的荧光性质;另一方面是由于CdSe/ZnSe量子结构中的两类量子岛的Cd组分浓度也会随CdSe淀积厚度的增加而增加,从而引起量子岛荧光峰的较大红移.     

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.     

Structural transition behavior of ZnS nanotetrapods under high pressure

ZnS nanotetrapods synthesized via a solvothermal route have a octahedral core with a zincblende (ZB) structure and four hexprism-shaped arms consisting of alternately stacking ZB and wurtzite (WZ) phases, where the WZ phase has a higher volume percentage. In situ angular-dispersive X-ray diffraction (ADXRD) measurements were carried out to study the structural behavior of ZnS nanotetrapods under high pressure up to 41.3?GPa. The initial WZ structure exhibits a very high mechanical stability to ～11.3?GPa. Both the WZ and ZB structures transform to the rocksalt (RS) structure at ～15.4?GPa. The bulk moduli of the WZ (148.2?±?8.9?GPa) and RS (165.6?±?9.9?GPa) phases are both larger than the previously reported values. These phenomena are discussed based on the alternating epitaxial growth of the WZ and ZB phases in the arms of nanotetrapods. Our study suggests that the internal structure of nanomaterials could also greatly affect their stability and transition behavior.     

First principles study of structural stability,electronic structure and mechanical properties of ReN and TcN

The crystal structure, structural stability, electronic and mechanical properties of ReN and TcN are investigated using first principles calculations. We have considered five different crystal structures: NaCl, zinc blende (ZB), NiAs, tungsten carbide (WC) and wurtzite (WZ). Among these ZB phase is found to be the lowest energy phase for ReN and TcN at normal pressure. Pressure induced structural phase transitions from ZB to WZ phase at 214 GPa in ReN and ZB to NiAs phase at 171 GPa in TcN are predicted. The electronic structure reveals that both ReN and TcN are metallic in nature. The computed elastic constants indicate that both the nitrides are mechanically stable. As ReN in NiAs phase has high bulk and shear moduli and low Poisson's ratio, it is found to be a potential ultra incompressible super hard material.     

非晶态合金Cu_xPd_(1-x)形成过程合金效应及微观结构转变特性的模拟研究(英文)

本文根据量子Sutton-Chen多体势,采用分子动力学方法对含有50000个原子大系统液态二元合金Cu_xPd_(1-x)(CuPd的原子半径比为1.14)在快速凝固过程中的微观结构转变特性进行模拟研究.运用Honeycutt-Andersen(HA)键型指数法和原子成团类型指数法(CTIM)分析了液态和固态的微观结构特性.研究结果发现:在7.73×10~(13)K/S冷却速率下,Cu_xPd_(1-x)合金形成以1551、1541和1431三种键型为主的非晶态结构;系统以1551键型和由1551键型构成的(12 0 12 0)二十面体团族在所有的键型和团簇中占主导地位,并且在液态合金Cu_xPd_(1-x)微观结构转变中起着关键性作用.通过分析键型、团簇和平均原子体积,我们发现液态合金Cu_xPd_(1-x)的玻璃转变温度是573K.同时还发现,原子的平均配位数的变化与1551,1441,1661键型的变化趋势相当接近,这反映出体系对称性结构的变化规律与配位数的变化有关.     

Zn1-xMgxO薄膜p型导电和光学性能

采用超声喷雾热分解(Ultrasonic Spray Pyrolysis,USP)方法,以醋酸锌、醋酸镁、醋酸铵、氯化铝的混合水溶液为前驱溶液,在单晶Si(100)衬底上制备了ZnO,Zn_0.81Mg_0.19O,N-Al共掺杂ZnO和N-Al共掺杂Zn_0.81Mg_0.19O薄膜。以X射线衍射(XRD)、场发射-扫描电镜(FE-SEM)、霍尔效应(Hall-effect)、光致发光(Photoluminescence,PL)谱等手段研究了薄膜的晶体结构、表面形貌、电学性能、光学性能和带隙变化。电学测试结果表明,未掺杂ZnO及Zn_0.81Mg_0.19O薄膜为n型导电;而N-Al共掺杂ZnO和N-Al共掺杂Zn_0.81Mg_0.19O薄膜呈p型导电。Zn_0.81Mg_0.19O和N-Al共掺杂Zn_0.81Mg_0.19O(p型)薄膜在维持ZnO纤锌矿结构的前提下,光学带隙随Mg掺杂量增加而增大。初步结果显示,优化工艺参数下通过Mg掺杂制备光学带隙可调的p型Zn_0.81Mg_0.19O薄膜,对于试制Zn_1-xMg_xO基同质p-n结、短波长(紫外、深紫外)器件等方面有重要意义。     

GaAs纳米线晶体结构及光学特性

采用分子束外延技术在N-型Si (111)衬底上利用自催化生长机制外延砷化镓(GaAs)纳米线,对生长的纳米线进行扫描电子显微镜测试,纳米线垂直度高,长度直径均匀度好.对纳米线进行光致发光(photoluminescence, PL)光谱测试,发现低温10 K下两个发光峰P1和P2分别位于1.493 eV和1.516 eV,推断可能是纤锌矿/闪锌矿(WZ/ZB)混相结构引起的发光以及激子复合引起的发光;随着温度升高,发现两峰出现红移,并通过Varshni公式拟合得到变温变化曲线.对纳米线进行变功率PL光谱测试,发现P1位置的峰位随功率增加而蓝移,而P2位置的峰位不变.通过拟合发现P1峰位与功率1/3次方成线性相关,判断可能是WZ/ZB混相结构引起的Ⅱ型发光;同时,对P2位置的峰位进行拟合,P2为激子复合发光.对纳米线进行拉曼光谱测试,从光谱图中发现GaAs WZ结构特有的E_2声子峰,因此证明生长出的纳米线为WZ/ZB混相结构,并通过高分辨透射电子显微镜更直观地观察到纳米线的混相结构.     

Structural Phase Transition and a Mutation of Electron Mobility in Zn_xCd_(1-x)O Alloys

We investigate the electronic structures and phase stability of ZnO, CdO and the related alloys in rocksalt(B1)and wurzite(B4) crystal, using the first-principle density functional theory within the hybrid functional approximation. By varying the concentration of Zn components from 0% to 100%, we find that the Zn_xCd(1-x)O alloy undergoes a phase transition from octahedron to tetrahedron at x = 0.32, in agreement with the recent experimental findings. The phase transition leads to a mutation of the electron mobility originated from the changes of the effective mass. Our results qualify Zn O/Cd O alloy as an attractive candidate for photo-electrochemical and solar cell power applications.     

Self-consistent model of nanowire growth and crystal structure with regard to the adatom diffusion

A self-consistent model of growth and structure of semiconductor nanowires is proposed. The crystal phase of group III–V semiconductor nanowires is studied. The critical radius of the transition from the hexagonal wurtzite (WZ) structure to the cubic structure of zinc blende (ZB) type is calculated as a function of parameters of the system of materials and the gaseous medium supersaturation. The model presented here is applicable to both gas-phase and molecular beam epitaxies and allows one to calculate the probability of formation of the WZ and ZB phases under various deposition conditions.     

Enhanced hyperthermia performance in hard-soft magnetic mixed Zn0.5CoxFe2.5−xO4/SiO2 composite magnetic nanoparticles

High quality Zn0.5CoxFe2.5?xO4(x=0,0.05,0.1,0.15)serial magnetic nanoparticles with single cubic structures were prepared by the modified thermal decomposition method,and Zn0.5CoxFe2.5?xO4/SiO2 composite magnetic nanoparticles were prepared by surface modification of SiO2.The magnetic anisotropy of the sample increases with the increase of the doping amount of Co2+.When the doping amount is 0.1,the sample shows the transition from superparamagnetism to ferrimagnetism at room temperature.In the Zn0.5CoxFe2.5?xO4/SiO2 serial samples,the maximum value of specific loss power(SLP)with 1974 W/gmetal can also be found at doping amount of x=0.1.The composite nanoparticles are expected to be an excellent candidate for clinical magnetic hyperthermia.     

Elastic and thermodynamic properties of alkali hydrides XH (X = K,Rb and Cs)

The calculation of the structural, mechanical and thermodynamic properties of the alkali hydrides XH (X?=?K, Rb and Cs) in rock-salt (RS), cesium chloride (CsCl), zinc-blende (ZB) and wurtzite (WZ) phases are done by using the full-potential linearized augmented plane wave (FP-LAPW) method within the frame work of the density functional theory (DFT) as implemented in the WIEN2K code. The Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) was used for the exchange-correlation potential.The elastic constants and their related properties, as well as the thermodynamic properties, were obtained by using the IRelast package. The calculated elastic constants for the alkali hydrides, with the four structures RS, CsCl, ZB and WZ, at ambient pressure are mechanically stable. The elastic constants and their related properties in the RS structure are changeable with increasing pressure. Elastic constants, bulk modulus, shear modulus (stiffness) and Debye temperatures of these compounds are decreased as going from K to Cs in the periodic table. These compounds in the RS structure are mechanically stronger at ambient conditions.     

Computer simulation of phase transitions associated with surface miscibility gaps

The Embedded Atom Method has been used in conjunction with Monte Carlo modeling to simulate phase transitions associated with surface miscibility gaps in dilute Cu---Ag alloys. The simulations show that the (111) surface undergoes an abrupt transition from a Cu-rich to a Ag-rich surface phase at 750 K over a very small increase in bulk Ag concentration. No comparable transition is found on the (100) surface down to temperatures as low as 400 K. The Cu-rich phase on the (111) surface shows no significant imperfections. In contrast, the Ag-rich phase is quite disordered, and the high concentration of the larger silver atoms can only be accommodated if some of those atoms are squeezed out into previously unoccupied adatom sites. The results of the simulation are compared with predictions of a regular solution model of surface phase transitions. While the general trends predicted by the two approaches are similar, significant quantitative differences are apparent between both the predicted phase boundaries and the critical temperatures associated with the surface miscibility gap.     

Effective field theory for disordered magnetic alloys

Disordered alloys of magnetic atoms of two types have been considered within the Ising model based on the calculation and analysis of the distribution function of effective fields acting on magnetic atoms. The Curie temperatures, magnetizations of two magnetic “sublattices,” threshold concentrations of magnetic atoms, and magnetic phase diagrams of alloys have been calculated.