Piezoelectricity of ordered (ScxGa1-xN) alloys from first principles

First-principles calculations are performed to compute the e₃₃ piezoelectric coefficients of GaN, ScN and (Sc_xGa_1-xN) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e., the ground state exhibits a phase that is five-fold coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a ground-state that is four-fold coordinated). The magnitude of e₃₃ in the Sc-deficient ideally ordered (Sc_0.25Ga_0.75N) is found to be larger than the magnitude of the corresponding e₃₃ coefficients resulting from the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e₃₃ coefficients of the Sc-rich ordered (Sc_0.75Ga_0.25N) is found to be negligibly small. In addition, e₃₃ piezoelectric coefficients in ordered (Sc_0.5Ga_0.5N) exhibit quite large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and ferroelectric alloys. The microscopic origins for this huge enhancement in the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role of each atom are revealed and discussed.     

Microstructure,dielectric, and piezoelectric properties of 0.38Bi(Gax Sc1–x )O3–0.62PbTiO3 high temperature piezoelectric ceramics

0.38Bi(Ga_x Sc_1–x )O₃–0.62PbTiO₃ (BGSPTx) ceramics have been prepared by using the conventional mixed oxide method. X‐ray diffraction analysis revealed that BGSPTx has a pure perovskite structure, and the crystal symmetry of BGSPTx changed from rhombohedral to tetragonal with increasing Ga content (x). The Curie temperature (T_C) of BGSPTx ceramics is in the range of 448–467 °C for different x. The ferroelectric phase transition of BGSPTx was found to be of the first order type according to the Curie–Weiss law. For x = 0.125, BGSPTx ceramics show enhanced piezoelectric properties: piezoelectric constant d₃₃ = 420 pC/N and d₃₁ = –142 pC/N, planar and thickness electromechanical coupling factors k_p = 56.27% and k_t = 56.00%, respectively. The high‐T_C of BGSPTx coupled with its excellent piezoelectric properties suggests those future high‐temperature applications. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Structural properties of zinc-blende Ga<Subscript>x</Subscript>In<Subscript>1-x</Subscript>N: ab initio calculations

We present a theoretical study of the structural properties, namely lattice constant, bulk modulus and its pressure derivative of zinc-blende Ga_xIn_1-xN. The calculations are performed using first-principles calculations in the framework of the density-functional-theory within the local density approximation under the virtual crystal approximation. The computed values are in good agreement with the available experimental data. The composition dependence of the studied quantities is examined. Besides, the deviation of the alloy lattice constant from Vegard's law is evaluated.     

A theoretical study on the excited states of MC3 (M = Sc, V, and Cr)

The ground state structures of MC₃ (M = Sc, V, and Cr) and their anions have been investigated, employing the first-principles DFT at the B3LYP level. The calculations predict that the equilibrium geometries of both neutral MC₃ and their anions are cyclic structures with C_2v symmetry. The Mulliken charge and spin populations of MC₃ and their anions have also been calculated, and it is found the electron charge changes mainly take place on the M atoms from anions to neutral molecules. The low-lying excited states for the clusters are calculated with time-dependent DFT to assign the features of the photoelectron spectra. Our results agree well with the available experimental and theoretical data.     

密度泛函理论研究ScnO(n=1—9)团簇的结构、稳定性与电子性质

采用基于密度泛函理论的BP86/CEP-121G （O原子采用6-311G^**基组）方法,对Sc_nO （n=1—9）团簇的几何结构、能量与稳定性、电子结构性质及其随团簇尺寸的变化趋势进行了研究.随着团簇原子个数的增加,O原子从位于Sc_n团簇结构的边缘转变为占据团簇的内部位置.O原子的掺入增加了Sc_n团簇的稳定性,使其能隙升高,并改变了其稳定性及电子结构性质随团簇尺寸变化的规律;含有偶数个Sc原子的氧化物团簇比其周围邻近的含有奇数个Sc原子的氧化物团簇具有相对较高的稳定性.Sc_nO团簇电离势的理论计算值与实验值符合得较好,而其电子亲和势呈现振荡交替上升的变化趋势;用最大化学硬度规律等方法表征了Sc_nO氧化物团簇的稳定性和电子结构性质. 关键词： nO团簇')" href="#">Sc_nO团簇 几何结构 电子性质 密度泛函理论     

Sc2－xGaxW3O12体系负热膨胀性能研究

通过固相反应法,在1100 ℃下成功制备出了系列Ga掺杂Sc_2-xGa_xW₃O₁₂（x=0, 0.05, 0.1, 0.2, 0.3, 0.5, 0.8）固溶体.X射线粉末衍射结构精修表明,Ga以替代Sc的形式成功进入Sc_2-xGa_xW₃O₁₂晶格,但不能获得端元组分Ga₂W₃关键词： 负热膨胀 热膨胀系数 Rietveld结构精修     

Ionic conductivity of isostructural crystals of the superionic conductors Li3Fe2(PO4)4 and Li3Sc2(PO4)3

The results of measurements of the ionic conductivity σ in Li₃M₂(PO₄)₃ (M=Fe, Sc) single crystals along various crystallographic directions are analyzed. Possible causes of the different behavior of σ in the isostructural crystals are discussed: a jump of the conductivity in the transition to the superionic phase in Li₃Sc₂(PO₄)₃ and its absence in Li₃Fe₂(PO₄)₃; the existence of a conductivity maximum in different crystallographic directions (along the c axis in Li₃Sc₂(PO₄)₃ and along the a axis in Li₃Fe₂(PO₄)₃). Fiz. Tverd. Tela (St. Petersburg) 39, 83–86 (January 1997)     

Mounting-induced strains in red-emitting (Al)InGaP laser diodes tuned by pressure

The hydrostatic pressure behavior of red-emitting diode lasers packaged on Si, AlN, and diamond submounts is studied in the 0–2 GPa range by emission and photocurrent spectroscopy. Photocurrent spectroscopy allows for simultaneous measurement of the InGaP quantum well and (Al_0.5Ga_0.5)_0.5In_0.5P waveguide. A broadening of the absorption edge of the waveguide is observed for all devices and explained by the pressure-induced direct-to-indirect transition in this material. For the QW resonance, distinct differences are observed for differently packaged devices. Thus, very low pressure tuning rates are demonstrated for devices packaged on diamond and AlN submounts and explained by the presence of shear strain components. Consistently we find the device packaged on Si to be least affected by the strain caused by the pressure cycling.     

LP MOVPE growth of AlGalnP/GalnP and its application to visible laser diodes

High-quality and uniform bulk layers of (Al _x Ga_1–x )_0.5In_0.5P (x=0–0.7) and AlGalnP/GainP quantum wells (QWs) are grown on 2°-off (100) GaAs substrates by low-pressure metal organic vapour phase epitaxy at a low growth rate of 0.3 nm s^-1. The amount of lattice mismatch and the variation of PL peak energy of (Al_0.5Ga_0.5)_0.5In_0.5P on the 50-mm substrate are less than 6×10^-4 and 2 meV, respectively. (Al_0.5Ga_0.5)_0.5In_0.5P/Ga_0.5In_0.5P SQWs show narrow PL spectra even from a 0.6 nm well measured at 20 K. The variation of PL peak energy from (Al_0.5Ga_0.5)_0.5In_0.5P/Ga_0.5In_0.5P MQWs is less than 10 meV. Also, as-cleaved AlGalnP/GalnP lasers fabricated by a three-step MOVPE show a pulsed threshold current of 82 mA at room temperature, output power of 12 mW, and the lasing wavelength at 668.2 nm.     

Calorimetric investigations of phase transitions in the cryolites (NH4)3Ga1−x ScxF6(x=1.0,0.1,0)

The specific heat of the cryolites (NH₄)₃Ga_1−x Sc_xF₆ with x=1.0, 0.1, and 0 was measured. The thermodynamic parameters of the phase transitions were determined. A previously unknown phase transition was found in the scandium compound at T=243 K. Fiz. Tverd. Tela (St. Petersburg) 41, 523–528 (March 1998)     

Theoretical calculations of the high-pressure phases of ZnF2 and CdF2

First-principles calculations based on density functional theory were used to study the high-pressure phases of both ZnF₂ and CdF₂. We found that the sequence of the pressure-induced phase transitions is: Rutile (P4₂/mnm) ↦ CaCl₂ (Pnnm) ↦ PdF₂ (Pa-3) and CaF₂ (Fm3m) ↦ PbCl₂ (Pnma) ↦ Ni₂In (P6₃/mmc) for ZnF₂ and CdF₂ respectively. In ZnF₂ the behavior of the ground-state total energy, of the Gibbs free energy and of the lattice constant vs. pressure shown that the phase transition at 4 GPa from the rutile-type phase to the CaCl₂-type phase is a second-order phase transition. The mechanism of the structural change was also revealed by the transition from the PbCl₂-type phase to the Ni₂In-type phase in CdF₂. Moreover, the high-pressure behavior of divalent metal fluorides was compared and discussed.     

Photoresponse of the In0.3Ga0.7N metal-insulator-semiconductor photodetectors

In0.3Ga0.7N metal-insulator-semiconductor （MIS） and metal-semiconductor （MS） surface barrier photodetectors have been fabricated. The In0.3Ga0.7N epilayers were grown on sapphire by metalorganic chemical vapour deposition （MOCVD）. The photoresponse and reverse current-voltage characteristics of the In0.3Ga0.7N MIS and MS photodetectors were measured. A best zero bias responsivity of 0.18 A/W at 450 nm is obtained for the In0.3Ga0.7N MIS photodetector with 10 nm Si3N4 insulator layer, which is more than ten times higher than the In0.3Ga0.7N MS photodetector. The reason is attributed to the decrease of the interface states and increase of surface barrier height by the inserted insulator. The influence of the thickness of the Si3N4 insulator layer on the photoresponsivity of the MIS photodetector is also discussed.     

密度泛函理论对AunSc3(n=1—7)团簇结构和性质的研究

采用密度泛函理论中的广义梯度近似(GGA)对Au _{n Sc3(n=1—7)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明,与纯金团簇相比,AunSc3 较早出现了立体结构,三角双锥结构的Au2Sc3是AunSc3(n>2)团簇生长的基元;Sc原子的掺杂提高了增强了Au 关键词： n} Sc₃团簇')" href="#">Au_n Sc₃团簇 几何结构 电子性质     

Exciton states and interband optical transitions in wurtzite InGaN/GaN quantum dot nanowire heterostructures

Within the framework of the effective-mass approximation, the exciton states and interband optical transitions in In_xGa_1−xN/GaN strained quantum dot (QD) nanowire heterostructures are investigated using a variational method, in which the important built-in electric field (BEF) effects, dielectric-constant mismatch and three-dimensional confinement of the electron and hole in In_xGa_1−xN QDs are considered. We find that the strong BEF gives rise to an obvious reduction of the effective band gap of QDs and leads to a remarkable electron-hole spatial separation. The BEF, QD height and radius, and dielectric mismatch effects have a significant influence on exciton binding energy, electron interband optical transitions, and the exciton oscillator strength.     

Investigation of blue InGaN light-emitting diodes with step-like quantum well

The concept of a step-like quantum well is proposed with the purpose to reduce the influence of electrostatic field resulting from the piezoelectric effect on the optical performance of blue InGaN light-emitting diodes. Particularly, the optical properties of the LED structures with the In_0.23Ga_0.77N single quantum well, In_0.20Ga_0.80N/In_0.26Ga_0.74N step-like quantum well, and In_0.26Ga_0.74N/In_0.20Ga_0.80N step-like quantum well are numerically investigated in detail. Simulation results show that the In_0.20Ga_0.80N/In_0.26Ga_0.74N step-like-quantum-well LED structure has the best optical performance in virtue of the improvement in spatial overlap of electrons and holes in the quantum well.     

共轭低聚物中光生分子间电荷转移态的第一性原理研究

本文基于第一性原理中的Heyd-Scuseria-Ernzerh方法研究了单层In_1-xGa_xN的电子结构和光学性质.计算得到单层In_1-xGa_xN的能带结构和态密度（DOS）,发现随着掺杂比例的变化,体系带隙的变化范围是1.8~3.8 eV,表明通过Ga的掺杂可以实现体系带隙值的调节.并且还研究了单层In_1-xGa_xN的介电函数,折射率和吸收系数等光学性质,结果表明随着Ga掺杂浓度的增加,介电函数谱的主峰和吸收谱发生了显著的蓝移.此外,基于能带结构和态密度图谱,对单层In_1-xGa_xN的光学性质进行分析,预测这种材料独特的光学性质在纳米电子学和光学器件中会有广泛的应用.     

Type-I and type-II Wannier-Stark effect in InGaAs/InGaAs superlattices

The formation of minibands is demonstrated in photocurrent experiments on shallow In_0.53Ga_0.47As/In_0.40Ga_0.60 As superlattices grown by low-pressure metal-organic vapor-phase epitaxy. Field-dependent variations of the spectral shape are attributed to Wanner-Stark localization. Both type-I transitions between electrons and heavy holes and type-II transitions involving light holes confined in the In_0.40Ga_0.60 As layers are observed and distinguished by their characteristic field dependence.     

Built-in-polarization and thermal conductivity of InxGa1-xN/GaN heterostructures

The effect of built-in-polarization (BIP) field on thermal properties of In_xGa_1−xN/GaN heterostructure has been investigated. The thermal conductivity k of In_xGa_1−xN alloy has been estimated using Callaway's formula including the BIP field for In content x = 0, 0.1, 0.3, 0.5 and 0.9. This study reports that irrespective of In content, the room temperature k of In_xGa_1−xN/GaN heterostructure is enhanced by BIP field. The result predicts the existence of a characteristic temperature T_p at which both thermal conductivities (including and excluding BIP field) show a crossover. This gives signature of pyroelectric nature of In_xGa_1−xN alloy which arises due to variation of polarization with temperature indicating that thermal conductivity measurement can reveal pyroelectric nature. The pyroelectric transition temperature of In_xGa_1−xN alloy has been predicted for various x. The composition dependent nature of room temperature k for x = 0.1 and 0.5 are in line with prior experimental studies. The result can be used to minimize the self heating effect in In_xGa_1−xN/GaN heterostructures.     

Photoreflectance investigation of hydrogenated (InGa)(AsN)/GaAs heterostructures

The optical response of as grown and hydrogenated In_0.32Ga_0.68As_1-yN_y/GaAs single quantum wells (y = 0, 0.027) has been investigated from T = 80 K to room temperature by photoreflectance. Three excitonic spectral features detected in the N free sample shift to lower energy in the N containing sample and back to higher energy upon H irradiation of the N containing sample. In the hydrogenated sample, a progressive change with increasing temperature of the nature of the lowest energy transition from an excitonic to a band-to-band character has been explained in terms of an increasing release of carriers from traps formed by H and N clusters. A reduction in the oscillator strength of the lowest energy transition and an increase in the binding energy of the heavy-hole exciton have been explained in terms of an increase in the electron effective mass upon N introduction into the In_xGa_1-xAs lattice. Received 23 June 2002 Published online 19 November 2002