We study the Li interstitial diffusion in pristine and defective ZnO bulk by means of first-principles density functional theory (DFT) coupled with Nudged Elastic Band (NEB) calculations. We consider three types of point defects, i.e., oxygen vacancy (Ovac), Zn vacancy (Znvac) and ZnO vacancy pair (ZnOvac-pair) and investigate their individual effect on the energy barrier of Li interstitial diffusion. Our results predict that Ovac and Znvac lower the Li diffusion energy barrier as compared to the pristine ZnO case. However, we further find that Li interstitial on the other hand may possibly be trapped inside the Znvac subsequently forming the LiZn substitutional type of defect. The similar behavior also observed for Li interstitial in the vicinity of Zn-Ovac_pair though with less change of Li diffusion barriers as compared to the other two cases. Our results indicate that among the three considered defects only Ovac shows possible enhancement of the kinetics of Li diffusion inside ZnO bulk.
DFT-Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe$_2$ by Differential Phase Contrast Imaging
Clustered vacancies in ZnO: Chemical aspects and consequences on physical properties
ZnO中点缺陷的化学性质，它们的偏析，簇或复合物的形成是一个重要的研究领域。在这份报告中，1.2 MeV的Ar离子束被用来将颗粒ZnO中的缺陷。用XPS、PL和Raman光谱研究了辐照能量密度为1 x 10^14和1 x 10^16 ions/cm 2时缺陷态的演化。XPS研究表明，在Ar离子辐照的ZnO中存在氧空位（VO）。Zn（LMM）俄歇谱清楚地识别出辐照样品中涉及金属锌的跃迁。所有样品的10 K光谱中都可见IZn相关浅施主束缚激子（DBX）的强PL发射。虽然整体PL大大减少与辐照无序，DBX强度增加的最高通量辐照样品。拉曼光谱研究表明，高能离子束对锌和氧亚晶格都有损伤。从涉及VO，IZn和IO的缺陷复合物的代表性拉曼模式是可见的照射后，与中间通量。注量的进一步增加在某种程度上显示了无序的均匀化。对于该样品还注意到电阻的巨大降低。当然，高辐照能量密度诱导的常规（和高电阻）的颗粒状ZnO的晶界（GB）结构的定性修改。低电阻路径，涉及IZn相关的浅施主，跨越GB可以被假定为解释电阻降低。随着辐照能量密度的增加，开孔体积（VZn和VO）越来越多地聚集，最终转化为空洞。结果作为一个整体已经阐明了一个模型，强调可能的演变新的缺陷的微观结构，是明显不同的GB相关的障碍。在此基础上，对无序ZnO中常见的辐射硬度、着色和铁磁性等现象给出了定性解释。
First principles study of chalcogen vacancy effect on the optoelectronic and photocatalytic properties of transition metal dichalcogenides monolayers
Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague（布拉格捷克理工大学电气工程学院控制工程系）；Engineering Materials & nCATS, FEE, University of Southampton（南安普顿大学电气工程学院工程材料与nCATS）
Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
State University of Campinas（坎皮纳斯州立大学）；Rice University（莱斯大学）；University of South Florida（南佛罗里达大学）；College of Technology, University of Brasília（巴西利亚大学技术学院）
The Origin of Enhanced Conductivity and Structure Change in Defective Li4Ti5O12 or Blue-LTO : a study combined theoretical and experimental perspectives
