ZrS PDMATHAAB Se $_{2-x}$和MoS $_2$晶体的生长动力学和自然氧化的原子机制
Growth kinetics and atomistic mechanisms of native oxidation of ZrS$_x$Se$_{2-x}$ and MoS$_2$ crystals
Seong Soon Jo, Akshay Singh, Liqiu Yang, Subodh C. Tiwari, Sungwook Hong, Aravind Krishnamoorthy, Maria Gabriela Sales, Sean M. Oliver, Joshua Fox, Randal L. Ca… 展开作者
Seong Soon Jo, Akshay Singh, Liqiu Yang, Subodh C. Tiwari, Sungwook Hong, Aravind Krishnamoorthy, Maria Gabriela Sales, Sean M. Oliver, Joshua Fox, Randal L. Cavalero, David W. Snyder, Patrick M. Vora, Stephen J. McDonnell, Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano, Rafael Jaramillo
对自然氧化物的透彻理解对于设计半导体器件是必不可少的。在这里，我们报告的速率和机制的自发氧化大块单晶的ZrS $_x$硒$_{2-x}$合金和二硫化钼$_2$的研究。Zr S $_x$ Se $_{2-x}$合金氧化迅速，氧化速率随Se含量的增加而增加。基底表面的氧化是由有利的O $_2$吸附引发的，并通过Zr-O键切换机制进行，该机制使范德华能隙塌陷，并通过硫族元素的渐进氧化还原转变促进。速率限制过程是SO $_2$的形成和向外扩散。相比之下，MoS $_2$基底表面由于不利的氧吸附而稳定。我们的研究结果为设计和加工基于ZrSPDMATHABMM Se $_{2-x}$和MoS $_2$的半导体器件提供了深入的见解和定量的指导，并确定了具有竞争阴离子的层状材料中的成键和相变的原子尺度机制。
英文摘要：
A thorough understanding of native oxides is essential for designing semiconductor devices. Here we report a study of the rate and mechanisms of spontaneous oxidation of bulk single crystals of ZrS$_x$Se$_{2-x}$ alloys and MoS$_2$. ZrS$_x$Se$_{2-x}$ alloys oxidize rapidly, and the oxidation rate increases with Se content. Oxidation of basal surfaces is initiated by favorable O$_2$ adsorption and proceeds by a mechanism of Zr-O bond switching, that collapses the van der Waals gaps, and is facilitated by progressive redox transitions of the chalcogen. The rate-limiting process is the formation and out-diffusion of SO$_2$. In contrast, MoS$_2$ basal surfaces are stable due to unfavorable oxygen adsorption. Our results provide insight and quantitative guidance for designing and processing semiconductor devices based on ZrS$_x$Se$_{2-x}$ and MoS$_2$, and identify the atomistic-scale mechanisms of bonding and phase transformations in layered materials with competing anions.
Interfacial Oxidation Enables Charge-Transfer Contacts and Degenerate n-Doping in Monolayer MoS$_2$
Elettra - Sincrotrone Trieste S.C.p.A（的里雅斯特电子同步加速器股份有限公司）；University of Udine（乌迪内大学）；University of Trieste（的里雅斯特大学）；Instituto de Ciencia de Materiales de Madrid (ICMM - CSIC)（马德里材料科学研究所（CSIC））；CNR - Istituto Officina dei Materiali (IOM)（国家研究委员会材料工坊研究所）；ArtemisProgram,U.K.Central Laser Facility, STFC Rutherford Appleton Laboratory（英国中央激光设施，STFC鲁瑟福阿普尔顿实验室）；School of Physics and Astronomy, University of St Andrews（圣安德鲁斯大学物理与天文学学院）；Department of Physics and Astronomy, Aarhus University（奥胡斯大学物理与天文学系）
Microscopic Mechanism of Carbon Annihilation upon SiC Oxidation due to Phosphorous Treatment: Density-Functional Calculations Combined with Ion Mass Spectrometry
CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study
近年来，氧化物的形成对过渡金属多相氧化催化活性的影响引起了热烈的讨论。在更贵的过渡金属（如Pd、Pt或Ag）上，常见的本体氧化物的低稳定性主要表明亚纳米薄氧化物膜（所谓的表面氧化物）作为潜在的候选物，其可以在代表技术氧化催化的气相条件下稳定。我们解决了这个问题的Pd（100）模型催化剂表面的第一性原理动力学蒙特卡罗（kMC）模拟，评估稳定的表征（sqrt{5} x sqrt{5}）R27表面氧化物在稳态CO氧化。我们的研究结果表明，在环境压力条件下，表面氧化物是稳定的表面CO：O2分压比附近的催化最相关的化学计量进料（p（CO）：p（O2）= 2：1）。精确的值敏感地取决于温度，使得局部压力和温度波动都可能在环境化学计量条件下的稳态操作期间引起氧化物相的连续形成和分解。
Multi-AI Agent Framework Reveals the "Oxide Gatekeeper" in Aluminum Nanoparticle Oxidation
Advanced Institute for Materials Research (WPI-AIMR), Tohoku University（东北大学材料科学高等研究所（WPI-AIMR））；School of Chemical Engineering, Dalian University of Technology（大连理工大学化工学院）
Anomalous conduction band fluctuation in silicon carbide metal-oxide-semiconductor structures revealed by electrical characterization of field effect transistors combined with self-consistent numerical calculations
