【摘 要】
：
It is an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a series of apatite-like borates KSr4(BO3)3,C
【机 构】
：
Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
It is an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a series of apatite-like borates KSr4(BO3)3,Ca5(BO3)3F,Cd5(BO3)3F.Combined with the first-principles method,SHG-density method and real-space atomcutting method,the electronic structure,the optical properties and the contribution of respective ion and ion groups have been investigated.Second harmonic generation(SHG)responses are mainly attributed to BO3 groups with π conjugated configuration and their alignment framework.The contributions of A site are more important in CaBOF and CdBOF compounds than in KSrBO.It is also demonstrated that the strong covalent interactions between the boron–oxygen groups and the cadmium atoms contribute the enhancement of SHG responses after substitution from alkali and alkali-earth metal atoms.
其他文献
生命体是一个典型的多层次手性体系.作为生命体的基本构成单元,天然生物分子通常都是手性分子,并表现出高度的手性选择性.这些手性分子通过化学键或氢键及疏水相互作用等组装形成具有具有特殊立体构象和功能的生物大分子,这些生物大分子进一步装配形成细胞器、细胞,乃至组织和器官等更高级的生命体存在形式.相应的，生命体的宏观形态也表现出独特的非对称特征，并且许多生物及生理过程也与分子的手性密切相关。这不仅是生命起
有机共轭聚合物/无机纳米晶的体相异质结杂化太阳能电池由于其拥有有机聚合物与无机纳米晶两者的优点,如可自组装、高电子迁移率、优异的加工性能和化学稳定性,被认为是一种很好吸收太阳能的质轻和柔性器件.与传统的双层异质结电池相比,杂化体相异质结电池是以共轭聚合物电子给体与无机纳米晶电子受体共混形成活性层,这一活性层所形成的互穿网络结构为激子的分散提供更大的界面接触面积.为了实现较高的能量转换效率(PCE)
共轭聚合物是一类典型的半刚性链高分子,由于π共轭体系的存在,表现出丰富的光学和电学性能.在众多共轭聚合物体系中,聚(3-烷基噻吩)(P3AT)由于在聚合物太阳能电池、场效应晶体管和生物以及化学传感器等领域的优异表现而备受瞩目.本文将重点介绍近期在以上两个方面基于聚噻吩体系的最新进展。一方面,将聚烷基噻吩和无机纳米粒子共混得到的有机无机杂化体系往往表现出新的功能和性质.另一方面，将聚烷基噻吩引入到嵌
Poly(ethylene oxide)(PEO) is well known for its excellent protein-repelling property.However,it remains challenging to fabricate surfaces with uniform and robust coverage of PEO chains in a simple and
在有机太阳能电池的体系中,较快且有效的电荷分离对获得较高的光电转换效率特别重要.在经典的有机太阳能电池体系中,通常会存在较大的驱动力,即高分子供体的带宽(Egap)和电荷转移态(ECT)之间的存在较大的能量差.较大的驱动力导致了较大的电压损失,从而限制了器件的光电转换效率.近期课题组报道了一个基于非富勒烯受体的有机太阳能电池体系。在这个体系中，电荷分离很快、高效，且驱动力基本上可以忽略，因为供体的
A new lead barium borate,PbBa2(B3O6)2,has been synthesized by the standard solid-state reaction at temperature in the range 700–750 ℃.The crystal structure has been determined by single crystal Xray d
As potential candidates for deep-UV nonlinear optical(NLO)crystals,borosilicates and borogermanates,which contain NLO-active groups such as B-O,Si-O,and Ge-O groups,have fascinated many material scien
Large sized ultraviolet(UV)nonlinear optical(NLO)crystals SrBPO5 and BaBPO5 have been obtained successfully by top-seeded solution growth method in order to study the mechanism of second harmonic gene
We study the transverse Ising spin model with spin-1 impurities under the exact solution.We develop a universal method to deal with the multi-impurity problem by introducing a displacement quantity in
Prediction of the birefringence values of borate is very essential for developing new optical materials in UV range.In this paper,the birefringence values of five lead borates,Pb8B9O21F,PbBiBO4,Pb3 BO