二维GaTe/Bi2Se3异质结：一类有潜力的Z型光解水催化剂

本文基于第一性原理方法，计算了二维GaTe/Bi₂Se₃异质结的电子结构、界面电荷转移、静电势分布、吸收光谱及光催化性质. 计算结果表明异质结是一个小能隙的准直接半导体，能有效捕获太阳光. 由于相对较强的界面內建极化电场和带边轻微弯曲，导致异质结中的光生电子和空穴分别有效分离在GaTe单层和Bi₂Se₃薄片上，可用于析氢和产氧. 这些理论计算结果意味着二维GaTe/Bi₂Se₃异质结是一类有潜力的Z型太阳能全解水催化剂.     

g-C3N4/SnS2异质结构:一类有潜力的光解水催化剂

采用第一性原理方法研究了层间耦合作用对g-C₃N₄/SnS₂异质结构的电子结构和吸光性质的影响.发现g-C₃N₄/SnS₂是一类典型的范德瓦异质结构，能有效吸收可见光，其价带顶和导带底与水的氧化还原势匹配，且由于电荷转移而导致的界面处极化场有利于光生载流子的分离.这些理论研究结果表明g-C₃N₄/SnS₂异质结构是一类非常有潜力的光解水催化材料.     

Ta2O5/MgF2异质结构三维光子晶体的偏振性

为了在可见及近红外波段得到具有良好带隙结构的三维光子晶体,利用传输矩阵法分析了MgF₂、Ta₂O₅ 以及Ta₂O₅/MgF₂异质结构三维光子晶体的带隙性质.结果表明：Ta₂O₅/MgF₂异质结构三维光子晶体在820~1 020 nm的近红外波段TM模式下具有不受入射光方向影响的全方位光子带隙.该结构有望用于制作近红外光波段的偏振器件.     

针对电子极化子迁移的哈伯德U修正受限密度泛函理论方法：TiO2实例研究

极化子的形成和迁移对过渡金属氧化物的物理和化学性质有重要影响. 含哈伯德$U$修正的密度泛函理论和受限密度泛函理论方法经常被应用于小极化子迁移性质的理论研究. 本文在投影缀加波框架中实现了哈伯德$U$修正的受限密度泛函理论(cDFT+U),并将其应用于体相TiO₂中的极化子迁移性质的计算. 确认了哈伯德U的取值对极化子性质的理论预测有重要影响. 采用基于cDFT计算所获得的哈伯德U值,可对TiO₂金红石和锐钛矿相中的极化子性质获得与实验符合很好的描述. 本文表明,使用与理论上一致的方式计算获得的哈伯德U值,cDFT+U有望成为一种有效的不需经验输入而计算过渡金属氧化物极化子性质的第一性原理方法.     

Mg2(BH4)2(NH2)2脱氢机理的理论研究

对Mg₂(BH₄)₂(NH₂)₂的脱氢机理展开系统的理论研究发现相对于分子内的脱氢过程,分子间的脱氢过程在热力学和动力学方面都是比较有利的. Mg₂(BH₄)₂(NH₂)₂脱氢过程的第一步是BH₄^-中的B-H^δ-和NH2-中     

Al2O3增强的Co2-C98/Al2O3/Si异质结的光伏效应

随着能源危机的加剧,太阳能电池作为开发和利用太阳能的一种普遍形式, 日益受到世界各国的重视.随着太阳能电池向着高效率、薄膜化、无毒性和原材料丰富的方向发展, 单纯的硅系太阳能电池已经无法达到这样的要求,因此新的材料和工艺的开发利用迫在眉睫. 本文研究了碳材料在硅异质节上实现光伏效应的改善及其可能在太阳能电池上的应用. 采用脉冲激光沉积方法制备的Co₂-C₉₈/Al₂O₃/Si异质结构在标准日光照射 (AM1.5, 100 mW/cm²)条件下,可获得0.447 V的开路电压和18.75 mA/cm²的电流密度, 转换效率可达3.27%.通过电容电压特性和暗条件下的电输运性能测量, 证明了氧化铝层的引入不但对单晶硅的表面起到了物理钝化作用,减小了反向漏电流, 使异质结界面缺陷、界面能级和复合中心减少,还起到了场效应钝化作用, 增加了异质结界面的势垒高度,增加了开路电压,使异质结的光伏效应显著增强.     

Sb2Te3 纳米结构的制备与表征

以室温热电性能优异的传统热电材料Sb₂Te₃为研究对象,利用化学气相沉积法制备Sb₂Te₃单晶纳米结构,并研究其生长机理.实验结果表明,不加催化剂时Sb₂Te₃易生长成六方纳米盘,在金催化剂条件下定向生长成纳米线.Sb₂Te₃的形貌与其晶体结构和生长机理有关.Sb₂Te₃为三角结构,Sb和     

LiO2(C2V，X2A2)分子的结构与势能函数

使用二次组态相互作用方法，在aug-cc-pvtz基组水平上对LiO₂(C_2V，X²A₂)基态分子进行了几何优化，得到了它的平衡几何构型和力常数.根据原子分子反应静力学原理得到可能的电子状态和离解极限.应用多体展式理论方法推导出了LiO₂(C_2V，X²A₂)基态分子的解析势能函数.     

聚对苯撑/LiNi0.5Fe2O4纳米复合热电材料的制备及其性能研究

本文以流变相反应法原位合成了聚对苯撑/LiNi_0.5Fe₂O₄纳米复合热电材料,并对其热电性能进行表征,研究了放电等离子烧结时保温时间对其热电性能的影响.结果发现,复合材料铁氧体颗粒粒径为100---300nm,其外部被一层聚对苯撑膜包覆.电子在Fe²⁺和Fe³⁺之间的跳跃机理在铁氧体电导中占主导作用,因此聚对苯撑/LiNi_0.5Fe₂O₄复合材料具有n型导电特性.随着保温时间增加,复合材料电导率基本不变,但热导率逐渐增大且Seebeck系数逐渐减小,导致热电优值系数降低.由于结合了有机物高电导率和低热导率以及无机材料高赛贝克系数的优点,所制备的复合材料热电性能较单一材料有较大提高.     

超导材料NbS2上临界磁场的理论分析

根据两带Ginzburg-Landau 理论计算了层状超导材料NbS₂的上临界磁场, 以及上临界磁场各向异性参数随温度的变化情况, 并将NbS₂与MgB₂, NbSe₂上临界磁场的各向异性进行比较. 所得计算结果与已有实验数据符合得很好, 充分说明了NbS₂的超导电性具有两能隙特征. NbS₂上临界磁场各向异性参数在5.0 K附近逐渐变小, 这与MgB₂和NbSe₂有相似之处. 但NbS₂的上临界磁场各向异性参数大约为7.3, 明显大于MgB₂和NbSe₂. 计算结果还表明, NbS₂较大能隙所对应能带的有效质量比约为54, 另一能带的有效质量基本为各向同性.     

两步化学气相沉积法制备In2Se3/MoSe2范德华尔斯异质结

Two-dimensional transition metal dichalcogenides heterostructures have stimulated wide interest not only for the fundamental research,but also for the application of next generation electronic and optoelectronic devices.Herein,we report a successful two-step chemical vapor deposition strategy to construct vertically stacked van der Waals epitaxial In₂Se₃/MoSe₂ heterostructures.Transmission electron microscopy characterization reveals clearly that the In₂Se₃ has well-aligned lattice orientation with the substrate of monolayer MoSe₂.Due to the interaction between the In₂Se₃ and MoSe₂ layers,the heterostructure shows the quenching and red-shift of photoluminescence.Moreover,the current rectification behavior and photovoltaic effect can be observed from the heterostructure,which is attributed to the unique band structure alignment of the heterostructure,and is further confirmed by Kevin probe force microscopy measurement.The synthesis approach via van der Waals epitaxy in this work can expand the way to fabricate a variety of two-dimensional heterostructures for potential applications in electronic and optoelectronic devices.     

Adsorption of Cs and O2 on MoS2

Adsorption of Cs on basal planes of MoS₂ has been studied with LEED, Auger and work function measurements. LEED observations show that in the 200–300 K range Cs is adsorbed as amorphous layers on MoS₂. Correlation of Auger and work function measurements indicates that the work function, sticking coefficient and the maximum density of Cs that can be deposited on the MoS₂ surface depend strongly on substrate temperature. Cesium is deposited on MoS₂ in two adsorption states. Although MoS₂ is extremely inert to O₂ adsorption, the presence of Cs causes a drastic increase in the adsorption of oxygen which in turn increases the amount of Cs that can be deposited on the surface. Lastly, it has been found that part of the Cs adatoms are diffused into the bulk of MoS₂.     

Electronic Transport and Thermopower in 2D and 3D Heterostructures—A Theory Perspective

The impact of interfaces and heterojuctions on the electronic and thermoelectric transport properties of materials is discussed herein. Recent progress in understanding electronic transport in heterostructures of 2D materials ranging from graphene to transition metal dichalcogenides, their homojunctions (grain boundaries), lateral heterojunctions (such as graphene/MoS₂ lateral interfaces), and vertical van der Waals heterostructures is reviewed. Work on thermopower in 2D heterojunctions, as well as their applications in creating devices such as resonant tunneling diodes (RTDs), is also discussed. Last, the focus turns to work in 3D heterostructures. While transport in 3D heterostructures has been researched for several decades, here recent progress in theory and simulation of quantum effects on transport via the Wigner and non‐equilibrium Green's functions approaches is reviewed. These simulation techniques have been successfully applied toward understanding the impact of heterojunctions on transport properties and thermopower, which finds applications in energy harvesting, and electron resonant tunneling, with applications in RTDs. In conclusion, tremendous progress has been made in both simulation and experiments toward the goal of understanding transport in heterostructures and this progress will soon be parlayed into improved energy converters and quantum nanoelectronic devices.     

Laser excited Raman spectrum of SnSe2

We report the Raman spectrum of a layer type semiconducting compound SnSe₂ with one Sn atom surrounded by six selenium atoms of the layer in an octahedral configuration. A correlation chart relating the irreducible representations of the site groups with those of the factor group has been established. Two Raman active modes at 320 and 399 cm^-1 have been observed and assigned E_g and A_1g representations respectively. Mode degeneracy observed in MoS₂, MoTe₂ and MoSe₂ was not observed in SnSe₂.     

Theoretical investigation of the thermoelectric transport properties of BaSi2

The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi 2 . With the constant relaxation time and rigid band approximation,the electrical conductivity,Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory,further evaluated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi 2 is predicted to be quite high at room temperature,implying that optimal doping may be an effective way to improve thermoelectric properties.     

Electrodeposited nickel-cobalt composite coating containing MoS2

Ni-Co/MoS₂ composite coatings were prepared by electrodeposition in a Ni-Co plating bath containing nano-sized MoS₂ particles to be co-deposited. The polarization behavior of the composite plating bath was examined on a PAR-273A potentiostat/galvanostat device. The friction and wear behaviors of the Ni-Co/MoS₂ composite coatings were evaluated with UMT-2MT test rig in a ball-on-disk contact mode. The morphologies of the original and worn surfaces of the composite coatings were observed on scanning electron microscope (SEM). It was found that the introduction of MoS₂ nano-particulates in the electrolyte caused the shift towards larger negatives of the reduction potential of the Ni-Co alloy coating, and the co-deposited MoS₂ showed no significant effect on the electrodeposition process of the Ni-Co alloy coating. However, the co-deposited MoS₂ led to changes in the surface morphology and structure of the composite coating as well. Namely, the peak width of the Ni-Co solid solution for the composite coating is broader as compared to that of the Ni-Co alloy coating. The co-deposited MoS₂ particulates were uniformly distributed in the Ni-Co matrix and contributed to increase tribological properties of the Ni-Co alloy coating.     

High pressure electrical transport measurements of Cs2MoS4 and KTbP2Se6 and X-ray diffraction study of Cs2MoS4

We report the results of electrical resistance measurements at high pressures on Cs₂MoS₄ and KTbP₂Se₆. The results of high pressure X-ray diffraction study of Cs₂MoS₄ are also presented. Interestingly, in the case of Cs₂MoS₄ the resistance vs. pressure follows the behavior of the absorption edge vs. pressure obtained from our optical measurements lending further support to a direct-indirect band crossing. In the case of KTbP₂Se₆,the phase transition at about 9.2 GPa is reflected in a sharp drop of the resistance. In addition we report the pressure dependence of the lattice constants as well as the equation of state of Cs₂MoS₄.     

Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations

Four vertical heterostructures based on two-dimensional transition-metal dichalcogenides (TMDs) – MoS₂/GeC, MoSe₂/GeC, WS₂/GeC, and WSe₂/GeC, were studied by density functional theory calculations to investigate their structure, electronic characteristics, principle of photogenerated electron–hole separation, and optical-absorption capability. The optimized heterostructures were formed by van der Waals (vdW) forces and without covalent bonding. Their most stable geometric configurations and band structures display type-II band alignment, which allows them to spontaneously separate photogenerated electrons and holes. The charge difference and built-in electric field across the interface of these vdW heterostructures also contribute to preventing the photogenerated electron–hole recombination. Finally, the high optical absorption of the four TMD-based vdW heterostructures in the visible and near-infrared regions indicates their suitability for photocatalytic, photovoltaic, and optical devices.     

Cr和W掺杂的单层MoS2电子结构的第一性原理研究

采用密度泛函理论框架下的第一性原理平面波赝势方法, 研究了Cr和W掺杂对单层二硫化钼(MoS₂)晶体的电子结构性质的影响. 计算结果表明: 当掺杂浓度较高时, W对MoS₂的能带结构几乎没有影响, 而Cr的掺杂则影响很大, 表现为能带由直接带隙变为间接带隙, 且禁带宽度减小. 通过进一步分析, 得出应力的产生是导致Cr掺杂的MoS₂电子结构变化的最直接的原因.     

Electronic structure and transport of Ca3Co2O6 and Ca3CoNiO6

We have calculated the band structure of Ca₃Co₂O₆ and Ca₃CoNiO₆ by using the self-consistent full-potential linearized augmented plane-wave method within density function theory and the generalized gradient approximation for the exchange and correlation potential. The spin-orbit interaction is incorporated in the calculations using a second variational procedure. The relation of these band structure calculations to thermoelectric transport is discussed. The results illustrate that transport is highly anisotropic with much larger mobility in the a-b plane than out of the a-b plane, and the introduction of Ni in Ca₃Co₂O₆ alters its electronic structure and its thermoelectric transport properties.