First-principles investigations on the mechanical,thermal,electronic,and optical properties of the defect perovskites Cs_2SnX_6(X= Cl,Br, I)

The mechanical properties, thermal properties, electronic structures, and optical properties of the defect perovskites Cs_2SnX_6(X = Cl, Br, I) were investigated by first-principles calculation using PBE and HSE06 hybrid functional. The optic band gaps based on HSE06 are 3.83 eV for Cs_2SnCl_6, 2.36 eV for Cs_2SnBr_6, and 0.92 eV for Cs_2SnI_6, which agree with the experimental results. The Cs_2SnCl_6, Cs_2SnBr_6, and Cs_2SnI_6 are mechanically stable and they are all anisotropic and ductile in nature. Electronic structures calculations show that the conduction band consists mainly of hybridization between the halogen p orbitals and Sn 5s orbitals, whereas the valence band is composed of the halogen p orbitals. Optic properties indicate that these three compounds exhibit good optical absorption in the ultraviolet region, and the absorption spectra red shift with the increase in the number of halogen atoms. The defect perovskites are good candidates for probing the lead-free and high power conversion efficiency of solar cells.     

由单负材料组成的一维对称型光子晶体中的隧穿模

由电单负材料A和磁单负材料B构成了一维对称型光子晶体,数值计算表明其带隙中出现了一隧穿模. 材料层数增加,隧穿模宽度急剧变窄,而其位置不变.隧穿模的位置和宽度对入射角的变化都不太敏感. 材料的几何厚度减小,隧穿模的位置蓝移,而其宽度不变. μ_A, ε_B增加,隧穿模的位置红移,宽度减小. 利用隧穿模的以上特性可以实现对电磁波传播的动态调控.     

一种基于光子晶体结构的坦克涂层设计

为减少坦克在实战中的红外辐射, 分析了坦克炮慢射后的辐射特征, 针对其炮管所辐射的特征波长在8-12 μm的电磁波,选用常见的SiO₂和Si为介质, 并在考虑各自色散关系的基础上, 设计了具有光子晶体结构的防辐射涂层. 数值计算表明: 当两介质各取4层, 其几何厚度分别取1330和825 nm时,在8-12 μm 的范围内有一个严格的带隙. 当两介质的几何厚度增加, 带隙红移, 宽度增加, 反之亦然. 只要两介质的几何厚度变化不同时超过10%, 原带隙总是存在. 当介质层数取7-8时, 涂层在上述波长范围内的严格带隙已形成, 介质层数再增加, 带隙没有实质性的变化. 带隙结构对入射角的变化并不敏感.     

分子基磁体Cr[N(CN)2]2电子结构和半金属性的第一性原理研究

基于第一性原理方法结合广义梯度近似,研究了分子基磁体Cr[N(CN)₂]₂的电子结构和半金属性. 对总能量,自旋极化的能带结构,态密度以及自旋磁矩的计算表明该分子磁体为半金属铁磁体．每个分子的总磁矩为2.00μB,其中Cr²⁺对分子磁矩的贡献较大,而配位体上的碳原子和氮原子的贡献相对较小．讨论了当晶格常数发生小幅变化时材料半金属性的变化.     

离子注入诱导的具有两个不同发射波长的混合双量子阱结构

叙述了磷离子注入方法诱导具有不同发射波长的InGaAsP双量子阱结构的混合,并通过光致发光谱和断面透射电子显微术对量子阱混合的程度进行了研究。在特定条件下快速热退火处理后,光致发光谱显示,在离子注入剂量低于7×10¹¹/cm²情况下,两个阱的谱峰能保持较好的分离,注入剂量从10¹¹ /cm²增大到10¹²/cm²的过程中,两个阱的带隙蓝移值都似乎存在一个极大值,并且在同样的条件下,上阱(发射波长为1.52 μm)的带隙蓝移值较下阱(发射波长为1.59 μm)大些。当离子注入剂量达到10¹²/cm²时,上阱的谱峰近乎消失,双阱光致发光谱出现了一个谱峰。用断面透射电子显微术对原生长样品与带隙蓝移具有极大值的退火样品进行微结构比较,结果显示,对比原生长样品,退火样品的晶格原子基本得到修复,但阱与垒间的界面显得模糊,这说明离子注入导致两阱完全混合。     

Electronic and mechanical properties of half-metallic half-Heusler compounds CoCrZ(Z=S,Se, and Te)

The electronic structures, magnetic properties, half-metallicity, and mechanical properties of half-Heulser compounds CoCrZ(Z = S, Se, and Te) were investigated using first-principles calculations within generalized gradient approximation based on the density function theory. The half-Heusler compounds show half-metallic properties with a half-metallic gap of 0.15 eV for CoCrS, 0.10 eV for CoCrSe, and 0.31 eV for CoCrTe at equilibrium lattice constant, respectively. The total magnetic moments are 3.00μB per formula unit, which agrees well with the Slater-Pauling rule. The half-metallicity,elastic constants, bulk modulus, shear modulus, Pough's ratio, Frantesvich ratio, Young's modulus, Poisson's ratio, and Debye temperature at equilibrium lattice constant and versus lattice constants are reported for the first time. The results indicate that the half-Heulser compounds CoCrZ(Z = S, Se, and Te) maintain the perfect half-metallic and mechanical stability within the lattice constants range of 5.18-5.43  for CoCrS, 5.09-5.61  for CoCrSe, and 5.17-6.42  for CoCrTe,respectively.     

分子基磁体Cr[N(CN)2]2电子结构和半金属性的第一性原理研究

The electronic structure and half-metallicity of molecule-based ferromagnet Cr[N(CN)₂]₂ have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states (DOSs) and spin mag-netic moments were all calculated. The calculations reveal that the compound Cr[N(CN)₂]₂ is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 μB per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr²⁺ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed.     

高性能MXene基微型超级电容器电化学性能的研究

近年来,MXene由于其高导电率与表面亲水性,良好离子传输性能和优异的机械性能,在储能领域中得到了广泛的关注并取得了一定的研究进展,其中对Ti3C2TxMXene材料的研究是最早也是最普遍的.本文研究分别通过在纤维素纸、普通A4纸、较光滑滤纸、粗糙滤纸上喷涂相同质量的MXene溶液和在同一种纸张衬底上喷涂不同厚度的薄膜,接着利用激光雕刻机雕刻相同形貌的插指图案,并组装成微型超级电容器.通过电化学性能测试,从而揭示不同厚度及不同纸基衬底对MXene基微型超级电容器电化学性能的影响.单个器件面电容达到78 mF/cm2,在功率密度为115.5 mW/cm2时,能量密度高达14.1 mWh/cm2.将四个器件进行串联,可以驱动一个时钟.     

ZnTe结构相变、电子结构和光学性质的研究

运用密度泛函理论体系下的投影缀加波方法, 对闪锌矿和朱砂相结构的ZnTe在高压下的状态方程和结构相变进行了研究, 并分析了相变前后的原胞体积、电子结构和光学性质. 结果表明: 闪锌矿结构转变为朱砂相结构的相变压力为8.6 GPa, 并没有出现类似材料高压导致的金属化现象, 而是表现出间接带隙半导体特性. 相变后, 朱砂相结构Zn和Te原子态密度分布均向低能级方向移动, 带隙变小; 轨道杂化增强, 更有利于Te 5p与Zn 3d间的电子跃迁, 介电常数虚部主峰明显增强, 但宏观介电常数不受压力的影响.     

含特异材料光子晶体隧穿模的偏振特性

构造了由普通材料A(SiO₂)和电单负材料B组成的(AB)^N(BA)^N型一维光子晶体.数值计算表明原禁带的1907.3 nm处出现了一个十分尖锐的隧穿模. 入射角增加,该隧穿模的透射率和半峰全宽度均保持不变,但位置发生蓝移, 入射角在15°-65°的区间内,移动率的绝对值 |dλ/dθ| 较大.当B介质的磁导率μ_B 从5增加到10时,只是隧穿模的位置发生了红移. 介质的几何厚度增加时,隧穿模的透射率不变,但其位置红移明显,半峰全宽略有增加.