Interfacial water on transition metal oxides such as TiO$_2$ has been widely studied because of their structural complexity and scientific relevance in e.g. photocatalysis and ice growth. Using ab initio molecular dynamics, we find that interfacial water on anatase (101) surface features an unconventional fluxional structure with reduced contact layer density. The density reduction and flexibility of interfacial water are induced by oxygen vacancy defects deeply located in the subsurface. Our study proposes a fresh perspective of the anatase/water interface, raising the importance of non-trivial long-range effects caused by deep defects. These often-neglected effects highlight the necessity and challenges of the state-of-the-art simulation and experimental probing of solid liquid interfaces.
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a Mars-van Krevelen mechanism. However, many outstanding questions remain unanswered regarding the atomic-scale structure and dynamic meta-stability (i.e., fluxional behavior) of the interface $\textit{during catalysis}$. Here, we employ aberration-corrected $\textit{operando}$ electron microscopy to visualize the structural dynamics occurring at and near Pt/CeO$_{2…
In this work, we integrate different computational tools based on multi-phase-field simulations to account for the evolution of morphologies and crystallographic defects of Cu/Sn/Cu sandwich interconnect structures that are widely used in three dimensional integrated circuits (3DICs). Specifically, this work accounts for diffusion-driven formation and disappearance of multiple intermetallic phases during accelerated electromigration and takes into account the non-equilibrium formation of vacancies due to electromigration. The work compares nucleation, growth, and coalescence of intermetallic l…
The 2D ferromagnets, such as CrX3 (X=Cl, Br and I), have been attracting extensive attentions since they provide novel platforms to fundamental physics and device applications. Integrating CrX3 with other electrodes and substrates is an essential step to their device realization. Therefore, it is important to understand the interfacial properties between CrX3 and other 2D materials. As an illustrative example, we have investigated the heterostructures between CrX3 and graphene (CrX3/Gr) from firstprinciples. We find unique Schottky contacts type with strongly spin-dependent barriers in CrX3/Gr…
The electronic structures of TiO2/Ti4O7, Ta2O5/TaO2 interfaces and the interfacial effects of dopants
利用屏蔽交换（sX-LDA）泛函研究了TiO 2/Ti4 O 7和Ta 2 O 5/TaO 2界面的电子结构。这两种双层结构都是用于高性能RRAM的有用基础结构。我们发现两个界面的系统费米能都在相应化学计量氧化物的导带边之上。根据Ta 2 O 5和TiO 2中氧空位的电荷跃迁能级，氧空位稳定在-2带电状态。我们建议引入界面掺杂剂使系统费米能级下移，从而使+2电荷氧空位能够稳定，这对于电场下的受控开关是重要的。提出了几种偶极模型来解释界面掺杂引起的费米能级移动。
Antiferromagnetic (AF) spintronics is merit on ultra-high operator speed and stability in the presence of magnetic field. To fully use the merit, the device should be pure rather than hybrid with ferromagnet or ferrimagnet. For the magnetism in the antiferromagnet is canceled by that of different sublattices, breaking the symmetry in the material can revive the native magnetism, which can be detected by the magnetoresistance (MR) effect. Achieving noticeable MR effect in the pure AF device is diffcult but essential for the AF spintronic applications. Here, we study the tunnel magnetoresistance…
Rate Equation for the Transfer of Interstitials across Interfaces between Equilibrated Crystals
Hamburg University of Technology（汉堡工业大学）；Institute of Materials Physics and Technology, Hamburg University of Technology（汉堡工业大学材料物理与技术研究所）；Helmholtz-Zentrum Hereon（亥姆霍兹海雷恩中心）；Institute of Hydrogen Technology, Helmholtz-Zentrum Hereon（亥姆霍兹海雷恩中心氢能技术研究所）
Impact of interface defects on the band alignment and performance of TiO$_2$/MAPI/Cu$_2$O perovskite solar cells
Faculty of Physics, University of Bucharest（布加勒斯特大学物理学院）；Horia Hulubei National Institute for Physics and Nuclear Engineering（霍里亚·胡利贝伊核物理与核工程国家研究所）；National Institute of Materials Physics（材料物理国家研究所）；Department of Engineering, School of Technology, Reykjavik University（雷克雅未克大学技术学院工程系）
Interface-Controlled Defect Engineering in TiN/TaN Superlattices for Enhanced Hardness and Fracture Toughness
Technische Universität Wien（维也纳工业大学）；Plansee (Shanghai) High Performance Material Ltd.（普莱思（上海）高性能材料有限公司）；Guangdong University of Technology（广东工业大学）；RWTH Aachen University（亚琛工业大学）；Austrian Academy of Sciences（奥地利科学院）；Uppsala University（乌普萨拉大学）
