Na、Lu掺杂Mg2Si的电子结构及光学性质的第一性原理计算

采用基于密度泛函理论的第一性原理赝势平面波方法,研究了未掺杂Mg2Si以及Na、Lu掺杂Mg2Si的电子结构和光学性质.计算结果表明:Na掺杂Mg2Si后,费米能级进入价带,呈p型导电;Lu掺杂Mg2Si后,费米能级进入导带,呈n型导电.未掺杂Mg2Si对于能量低于0.5eV的光子几乎不吸收,但Na、Lu掺杂的Mg2Si对于能量低于0.5eV的光子还存在较大的吸收,即Na、Lu掺杂改善了Mg2Si对红外光子的吸收.掺杂后,可见光区的吸收系数与反射率明显减小,这说明掺杂的Mg2Si在可见光区的透过率增大.计算结果为Mg2Si 基光电器件的设计与应用提供了理论依据.     

Cu过量对Cu1+x Al1-x O2(0≤x≤0.04)薄膜结构与光电性能的影响

以单相多晶Cu1+x Al1-x O2陶瓷做靶材,采用射频磁控溅射方法在石英衬底上沉积了Cu过量的Cu1+x Al1-x O2(0≤x≤0.04)薄膜.通过X射线衍射(XRD)、紫外吸收光谱以及电导率的测试,表征了不同含Cu量Cu1+x Al1-x O2薄膜的结构与光电性能.结果表明,沉积态薄膜经退火处理后,由非晶转变为具有铜铁矿结构的纯相Cu1+x Al1-x O2;退火态薄膜在可见光区域的平均透过率约为55;,平均可见光透过率不受Cu含量的影响;退火态薄膜样品的室温电导率随Cu含量的增加而增大,Cu1.04 Al0.96 O2的室温电导率最高,为1.22×10-2 S/cm;在近室温区(200～300 K),退火态薄膜均很好地符合Arrhenius热激活模式.     

三维非连续变形分析方法碰撞分析及其应用

将具有完备动力学理论的非连续变形分析(DDA)方法应用于块体碰撞研究。基于三维DDA(3D DDA)方法,按时步输出块体碰撞过程速度变化和接触嵌入量,进而得到块体碰撞恢复系数、冲量、冲击力。以此为参考指标,采用斜抛、面-面对心等碰撞模型,验证3D DDA方法模拟块体碰撞的有效性,并将3D DDA方法应用于多米诺骨牌倾倒、滚石边坡成灾及防护等算例分析,探讨了多米诺骨牌倾倒机制、滚石启动及运动行为、滚石灾害防护方案。结果表明:多米诺骨牌间距越大,同一块体被碰撞时间越迟,其最终稳定时间也越迟,与下一块体碰撞的动能越大;滚石运动呈侧向平动及转动三维运动特征,每一次碰撞,均引起动能、轨迹或状态的显著变化;滚石拦挡设施弹簧刚度越大,越先达到最大冲击力,最大冲击力随弹簧刚度的增加而减小;可结合树木阻挡效应,耗散滚石动能,降低滚石飞跃高度,使滚石灾害减轻或控制在防护范围以内。     

Mn2+、N2-共掺杂Zn2GeO4晶体电子结构和光学性质的研究

采用基于密度泛函理论的平面波超软赝势方法对本征Zn2GeO4，Mn2+掺杂Zn2GeO4，Mn2+/N2-共掺杂Zn2GeO4超晶胞进行了几何结构优化，计算了掺杂前后体系的晶格常数、能带结构、态密度和光学性质。结果表明，Mn离子掺入后，Mn离子3d轨道与O离子2p轨道之间有强烈的轨道杂化效应，掺杂系统不稳定，而Mn/N离子共掺后，Mn离子和N离子之间的吸引作用克服了Mn离子之间的排斥作用，能够明显地提高掺杂浓度和体系的稳定性。光学性质计算结果表明，Mn离子与N离子共掺杂能改善Zn2GeO4电子在低能区的光学跃迁特性，增强电子在可见光区的光学跃迁；吸收谱计算结果显示，Mn离子与N离子掺入后体系对低频电磁波吸收增加。     

Efficient and stable planar all-inorganic perovskite solar cells based on high-quality CsPbBr3 films with controllable morphology

All-inorganic cesium lead bromide(CsPbBr3)perovskite is attracting growing interest as functional materials in photovoltaics and other optoelectronic devices due to its superb stability.However,the fabrication of high-quality CsPbBr3 films still remains a big challenge by solution-process because of the low solubility of the cesium precursor in common solvents.Herein,we report a facile solution-processed approach to prepare high-quality CsPbBr3 perovskite films via a two-step spin-coating method,in which the Cs Br methanol/H2 O mixed solvent solution is spin-coated onto the lead bromide films,followed by an isopropanol-assisted post-treatment to regulate the crystallization process and to control the film morphology.In this fashion,dense and uniform CsPbBr3 films are obtained consisting of large crystalline domains with sizes up to microns and low defect density.The effectiveness of the resulting CsPbBr3 films is further examined in perovskite solar cells(PSCs)with a simplified planar architecture of fluorine–doped tin oxide/compact Ti O2/CsPbBr3/carbon,which deliver a maximum power conversion efficiency of 8.11%together with excellent thermal and humidity stability.The present work offers a simple and effective strategy in fabrication of high-quality CsPbBr3 films for efficient and stable PSCs as well as other optoelectronic devices.     

Ce掺杂CrSi2电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法，对未掺杂及Ce掺杂CrSi2的电子结构和光学性质进行理论计算。计算结果表明，未掺杂CrSi2是间接带隙半导体，其禁带宽度为0.392 eV，掺杂Ce元素，仍然是间接半导体，带隙宽度下降为0.031eV。未掺杂CrSi2在费米能级附近主要由Cr-5d、Si-3p态贡献。Ce掺杂后在费米能级附近主要由Cr-5d轨道，Ce-4f轨道，C-2p，Si-3p轨道贡献，掺杂后电导率提高。未掺杂CrSi2有两个介电峰，掺杂后，只有一个介电峰。未掺杂CrSi2，在能量为6.008处吸收系数达到最大值，掺杂后在能量为5.009eV处，吸收系数达到最大值。     

密度泛函理论研究MN@H_2O (M=Ga,Ge, In,Sn, Sb; N=M,Al)团簇的特性

采用密度泛函理论的B3LYP, B3P86, B1B95, P3PW91和PBE1PBE方法结合SDD, LANL2DZ和CEP-121G基组计算了d~(10)组态二聚物MN(M=Ga, Ge, In, Sn和Sb; N=M和Al)的几何结构.采用B3P86/SDD进一步研究了MN@H_2O团簇的几何结构及吸附能.结果表明,水分子结合在二聚物M_2上时,对二聚物影响较大,对水分子自身影响较小.将M_2中Ga, Ge, In, Sn或Sb替换一个原子为Al时,水分子在GeAl和SnAl上的吸附能变化较大,而在GaAl, InAl和SbAl上吸附能变化较小.另外, H_2O吸附在Ga, Ge, In, Sn和Sb上时,与吸附在Al上时,吸附能的变化不大.     

Efficient CO2 to CO conversion at moderate temperatures enabled by the cobalt and copper co-doped ferrite oxygen carrier

Chemical looping technology holds great potential on efficient CO2 splitting with much higher CO production and CO2 splitting rate than photocatalytic processes.Conventional oxygen carrier requires high temperature(typically 850–1000°C)to ensure sufficient redox activity,but the stable and high CO2 conversion is favored at a lower temperature,leading to the degrading on the reaction kinetics as well as the low CO production and CO2 splitting rate.In this paper,we prepared several ternary spinels and demonstrated their performance for chemical looping CO2 splitting at moderate temperatures.Using the promotion effect of Cu to cobalt ferrite reduction and reversible phase change of the reduced metals,Cu0.4 Co0.6 Fe2 O4 exhibits high CO2 splitting rate(144.6μmol g–1 min–1)and total CO production(9100μmol g–1)at 650°C.The high performance of this earth-abundant spinel material is also consistent in repeated redox cycles,enabling their potential in industrial use.