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VLS和VSS生长机制调控的单层TMD中的反向掺杂分布
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作者 田闯 肖润涵 +12 位作者 隋妍萍 冯钰涵 王浩敏 赵孙文 刘家文 高秀丽 孙浩 彭松昂 金智 刘新宇 王爽 李湃 于广辉 《Science China Materials》 SCIE EI CAS CSCD 2023年第12期4723-4732,共10页
掺杂是改善过渡金属二硫族化合物(TMD)单层薄膜性能的重要方法.然而,现有的研究大多集中在掺杂能力上,对掺杂分布的研究还处于起步阶段.近年来,基于旋涂化学气相沉积法研究了掺杂原子空间掺杂分布的差异.这些掺杂的TMD大多是通过气-液-... 掺杂是改善过渡金属二硫族化合物(TMD)单层薄膜性能的重要方法.然而,现有的研究大多集中在掺杂能力上,对掺杂分布的研究还处于起步阶段.近年来,基于旋涂化学气相沉积法研究了掺杂原子空间掺杂分布的差异.这些掺杂的TMD大多是通过气-液-固(VLS)生长机制生长的.采用气-固-固(VSS)生长机制生长的TMD尚未被用来深入研究掺杂分布.本文采用Na_(2)WO_(4),NaVO_(3),NaOH(Na-Pre),(NH_(4))_(2)WO_(4),NH_(4)VO_(3)(NH_(4)-Pre)等前驱体合成V–WS_(2).观察到中心和边缘区域完全相反的掺杂分布.还观察到浓度变化较大的界面的出现.通过透射电子显微镜精确地表征了掺杂原子的空间浓度.根据密度泛函理论的计算结果,掺杂分布的差异是由初始态引起的,这与VLS和VSS的生长机制有关.这项工作为控制掺杂原子的分布提供了一种新的方法,对掺杂TMD在微电子和纳米电子器件中的应用具有重要意义. 展开更多
关键词 transition metal dichalcogenide doping distribution vapor-liquid-solid vapor-solid-solid chemical vapor deposition
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Simultaneous Optimization of Renewable Energy and Energy Storage Capacity with the Hierarchical Control 被引量:4
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作者 Zhaodi Shi Weisheng Wang +2 位作者 Yuehui Huang pai li ling Dong 《CSEE Journal of Power and Energy Systems》 SCIE EI CSCD 2022年第1期95-104,共10页
To fully consider the complementary role of different energy sources and reduce the curtailment of renewable energy(RE)in high RE penetration systems,a hierarchical optimization algorithm is proposed to simultaneously... To fully consider the complementary role of different energy sources and reduce the curtailment of renewable energy(RE)in high RE penetration systems,a hierarchical optimization algorithm is proposed to simultaneously optimize the capacity of RE generation and energy storage systems(ESS).Time sequence simulation(TSS)technology is adopted to fully consider the regional RE resource characteristics and make the model more reliable.An optimization model for evaluating ESS capacity is established at a lower level.To overcome the high dimensional complexity of time sequence data,this paper re-formulates this sub-model as a consensus problem,which can be solved by a distributed approach to minimize the system’s total investment costs.At the upper level,the model for assessing the proportion of wind and solar capacity is developed by maximizing the RE generation.The golden section Fibonacci tree optimization(GSFTO)algorithm is utilized to improve the efficiency and solution accuracy.The results show that the algorithm and model are feasible and applicable for the identified purposes,which can provide a useful guidance for the development of power generation and the energy storage capacity in high RE penetration systems. 展开更多
关键词 Consensus problem energy storage PLANNING RENEWABLE time sequence simulation(TSS)
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石墨烯在铜表面生长的多尺度理论研究 被引量:1
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作者 李湃 李震宇 《科学通报》 EI CAS CSCD 北大核心 2018年第33期3419-3426,共8页
石墨烯作为一种重要的二维材料有广泛的应用前景,它可以通过在铜表面生长来大规模制备.为了研究生长机理,首先要通过第一性原理计算给出各碳氢物种在铜表面的稳定性和基元过程的动力学信息;然后结合动力学蒙特卡洛模拟,可以进一步得到... 石墨烯作为一种重要的二维材料有广泛的应用前景,它可以通过在铜表面生长来大规模制备.为了研究生长机理,首先要通过第一性原理计算给出各碳氢物种在铜表面的稳定性和基元过程的动力学信息;然后结合动力学蒙特卡洛模拟,可以进一步得到不同条件下石墨烯生长的主要动力学路径.本文将简要介绍该多尺度模拟研究方法及运用该方法揭示的铜表面石墨烯生长机理. 展开更多
关键词 石墨烯生长 化学气相沉积 动力学蒙特卡洛模拟 供给物种
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Steric Hindrance Effect in High-Temperature Reactions
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作者 Xiongzhi Zeng Zongyang Qiu +2 位作者 pai li Zhenyu li Jinlong Yang 《CCS Chemistry》 CAS 2020年第6期460-467,共8页
High-temperature reactions widely exist in nature.However,they are difficult to characterize either experimentally or computationally.The minimum energy path(MEP)model routinely used in computational modeling of chemi... High-temperature reactions widely exist in nature.However,they are difficult to characterize either experimentally or computationally.The minimum energy path(MEP)model routinely used in computational modeling of chemical reactions is not justified to describe high-temperature reactions since high-energy structures are actively involved at high temperatures.In this study,we used methane(CH4)decomposition on Cu(111)surface as an example to compare systematically results obtained from the MEP model with those obtained from an explicit sampling of all relevant structures via ab initio molecular dynamics(AIMD)simulations at different temperatures.Interestingly,we found that,for reactions protected by strong steric hindrance effects,the MEP was still followed effectively even at a temperature close to the Cu melting point.In contrast,without such protection,the flexibility of the surface Cu atoms could lead to a significant reduction of the free-energy barrier at a high temperature.Accordingly,some earlier conclusions made about graphene growth mechanisms based on MEP calculations should be revisited.The physical insights provided by this study could deepen our understanding of high-temperature surface reactions. 展开更多
关键词 high-temperature reaction ab initio molecular dynamics minimum energy path free energy steric hindrance graphene growth
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