AgAlSe2晶体高压相变的第一性原理研究

基于密度泛函理论,采用广义梯度近似法,研究了黄铜矿结构AgAlSe₂在高压下的晶体结构、晶格动力学稳定性与电子结构.结果显示:在0 GPa时AgAlSe₂的晶格参数与实验值吻合,在13.9 GPa附近,质量密度、Se-Ag键长、Se-Al键长、晶格常数a突然增大,相对晶胞体积V/V₀、晶格常数c突然减小,声子谱出现虚频,结构变得不稳定,带隙发生突变,数值呈减小趋势.表明AgAlSe₂晶体在13.9 GPa附近发生结构相变.该研究为AgAlSe₂晶体在理论上所能承受的高压提供信息支撑.     

Fe掺杂α-Bi2O3光电性质的第一性原理研究

采用第一性原理杂化泛函HSE06方法对Fe掺杂α-Bi₂O₃的电子结构和光学性质进行了计算研究。结果表明,Fe掺杂α-Bi₂O₃体系有较小的结构变形,本征α-Bi₂O₃的禁带宽度为2.69 eV,Fe掺杂使α-Bi₂O₃的禁带宽度减小(约为2.34 eV)。对其光学性质研究得出Fe掺杂扩展了α-Bi₂O₃对可见光的吸收范围,即发生了红移,从而为Fe掺杂α-Bi₂O₃在光催化领域中的应用提供了理论依据。     

First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF_3

The structural, electronic, and optical properties of cubic perovskite NaMgF3 are calculated by plane-wave pseudopo- tential density functional theory. The calculated lattice constant a0, bulk modulus B0, and the derivative of bulk modulus B~ are 3.872/~, 78.2 GPa, and 3.97, respectively. The results are in good agreement with the available experimental and theo- retical values. The electronic structure shows that cubic NaMgF3 is an indirect insulator with a wide forbidden band gap of Eg = 5.90 eV. The contribution of the different bands is analyzed by total and partial density of states curves. Population analysis of NaMgF3 indicates that there is strong ionic bonding in the MgF2 unit, and a mixture of ionic and weak covalent bonding in the NaF unit. Calculations of dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, optical reflectivity, and conductivity are also performed in the energy range 0 to 70 eV.     

Electronic and optical properties of Au-doped Cu_2O:A first principles investigation

The Cu2O and Au-doped Cu2O films are prepared on MgO(001) substrates by pulsed laser deposition. The X-ray photoelectron spectroscopy proves that the films are of Au-doped Cu2O. The optical absorption edge decreases by 1.6%after Au doping. The electronic and optical properties of pure and Au-doped cuprite Cu2O films are investigated by the first principles. The calculated results indicate that Cu2O is a direct band-gap semiconductor. The scissors operation of 1.64 eV has been carried out. After correcting, the band gaps for pure and Au doped Cu2O are about 2.17 eV and2.02 eV, respectively, decreasing by 6.9%. All of the optical spectra are closely related to the dielectric function. The optical spectrum red shift corresponding to the decreasing of the band gap, and the additional absorption, are observed in the visible region for Au doped Cu2O film. The experimental results are generally in agreement with the calculated results.These results indicate that Au doping could become one of the more important factors influencing the photovoltaic activity of Cu2O film.     

玻璃包覆纯铜丝快速冷却温度场数值模拟

建立了玻璃包覆纯铜丝快速冷却过程温度场的有限元计算模型,模拟得出了冷却过程丝线横断面的温度分布图及节点温度随时间的变化关系。研究了冷却水温度、水流速度对玻璃包覆纯铜丝冷却效果的影响。结果表明:快冷时玻璃层内的温差最大可达45 K/m,铜芯内温差最大为0.12 K/m; 随着冷却水流速增大,冷却效果增强,流速达到0.5 m/s时冷却能力饱和; 冷却水温在283～303 K范围内变化时,冷却效果基本不变。     

背电极面积优化对非晶硅太阳能电池的影响

光伏发电技术中,非晶硅薄膜太阳能电池由于其高透光性、弱光发电、价格低廉等优势被广泛使用.在工业化量产中通过背电极面积优化以提高非晶硅薄膜太阳能电池发电效率等性能的研究还未见报道.本文以蓬安金石光电科技有限公司的5020-9型电池为研究对象,探讨了在PECVD镀膜工艺和背电极丝网印刷方式下背电极设计对非晶硅太阳能电池性能的影响.结果 表明,在限定外形尺寸为50 mm×20 mm且必须为9结(PIN结)串联的条件下,背电极优化后的电池表现出较好的光电转化性能,其短路电流、开路电压、最大功率、填充因子平均值分别为7.13 mA、7.04 V、12.41 mW、25.36;.相比于原设计方案,短路电流在原基础上提高约47;,良品率提高约58;.本文还指出集成型电池背电极设计的基本原则:尽量保证各单结背电极面积相等,以提高整体电流匹配程度;优化激光蚀刻线相对位置提高活性区面积.     

Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

The phase transition of gallium phosphide (GaP) from zinc-blende (ZB) to a rocksalt (RS) structure is investigated by the plane-wave pseudopotential density functional theory (DFT). Lattice constant a₀, elastic constants c_ij, bulk modulus B₀ and the pressure derivative of bulk modulus B₀' are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/V₀, the Debye temperature θ, the heat capacity C_v and the thermal expansion coefficient α are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K.     

密度泛函理论研究MgH2的电子和光学性质

基于密度泛函理论,采用平面波赝势和BFGS法计算研究了金红石相MgH2电子结构性质和线性光学性质.基态下,金红石相MgH2晶体具有良好的弹性力学稳定性,基本结构参数与实验值及其其他理论值符合得较好.Mulliken电荷分布和集居数分析发现:金红石相MgH2晶体中电荷主要从Mg原子向H原子转移,电荷总数主要来源于Mg2p态电子和H1s态电子,金红石相MgH2属于共价键和离子键混合型化合物.结合电子性质和频率相关介电函数ε(ω)计算研究了金红石相MgH2的介电函数、线性吸收系数、复折射率及消光系数、反射率和能量损失谱,结果表明:金红石相MgH2的主要吸收区间位于紫外光区;24.88~42.35 eV能量区间金红石相MgH2具有很强的透过性;高频情况下,金红石相MgH2具有极高的反射率.     

酸性条件下的CdSe波片抛光工艺研究

利用自然解理和X射线衍射仪对气相法制备的大尺寸CdSe单晶定向,并沿光轴方向切割出20 mm×20 mm ×3 mm的CdSe波片初胚.采用酸性化学机械抛光方法对波片初胚进行表面处理,将5;溴甲醇与W0.25(粒度为0.25 μm)的金刚石悬浮液按1:10的体积比混合并用盐酸调节抛光液的pH值.结果表明:当抛光液pH＝5时,样品表面平整划痕较少,粗糙度约为0.8 nm,平行度公差f＝0.00275 mm,样品的红外透过率在2-20 μm波段均达到65;-70;,其吸收系数在0.01～0.06 cm-1之间     

CdSe晶体及掺Cr2+激光器的研究进展

以CdSe晶体光参量振荡器为代表的中红外激光器在生物、医疗和军事等诸多领域有着广泛的应用前景.本文总结了生长CdSe单晶的工艺方法包括熔体法、熔剂法和气相法等,其中常用的为气相法,近年来高压垂直梯度冷凝(HPVGF)技术也逐渐被采用.国内外将本征CdSe晶体用于光参量振荡器件(OPO),适用于多种激光器泵浦源,且输出功率不断提高.而Cr2+的掺杂能有效提高泵浦效率,实现波长的连续可调.