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单层半导体性γ相第四主族单硫化合物中的拓扑缺陷及其诱导的金属性
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作者 曾圣锋 邹小龙 《Science China Materials》 SCIE EI CAS CSCD 2023年第3期1132-1139,共8页
相第四主族单硫化合物(γ-MX)是理论预测出的一种全新的具有半导体特性的稳定结构.最近,人们通过化学气相沉积法成功合成了相关材料,但样品却表现出金属性.生长过程引入的拓扑缺陷无处不在,可能会对材料电子行为带来重要影响.但是,关于... 相第四主族单硫化合物(γ-MX)是理论预测出的一种全新的具有半导体特性的稳定结构.最近,人们通过化学气相沉积法成功合成了相关材料,但样品却表现出金属性.生长过程引入的拓扑缺陷无处不在,可能会对材料电子行为带来重要影响.但是,关于这些拓扑缺陷的结构和性质的研究仍未开展.以γ相GeSe为例,我们通过第一性原理计算系统研究了其位错核和晶界的结构、热力学和电子性质.结果发现,不同的原子排布方式可以形成多样的衍生位错核.基于最低能量的位错核,我们研究了晶界结构随着倾斜角的变化,并特别构建了全部可能的60°孪生晶界,发现它们具有独特的六边形结构或Ge–Ge键.进一步地,针对能量最低的21.8°和60°晶界的电子结构分析发现,大多数晶界体态和缺陷态之间具有共振作用,这使得体系表现出金属性质;而某些结构则仍表现半导体性,但带隙显著减小.这些电子性质在其他γ-MX中也普遍存在.不同晶界的扫描隧道显微镜图像展现出特征性图案,可以作为表征它们的手段.我们的结果表明,应对γ-MX中具有多样性质的拓扑缺陷进行有目的的设计以促进其潜在应用. 展开更多
关键词 拓扑缺陷 扫描隧道显微镜 硫化合物 金属性 半导体特性 半导体性 化学气相沉积法 晶界结构
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Dual-metal precursors for the universal growth of non-layered 2D transition metal chalcogenides with ordered cation vacancies 被引量:2
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作者 Junyang Tan Zongteng Zhang +16 位作者 shengfeng zeng Shengnan Li Jingwei Wang Rongxu Zheng Fuchen Hou Yinping Wei Yujie Sun Rongjie Zhang Shilong Zhao Huiyu Nong Wenjun Chen Lin Gan Xiaolong Zou Yue Zhao Junhao Lin Bilu Liu Hui-Ming Cheng 《Science Bulletin》 SCIE EI CAS CSCD 2022年第16期1649-1658,M0004,共11页
Two-dimensional(2D)transition metal chalcogenides(TMCs)are promising for nanoelectronics and energy applications.Among them,the emerging non-layered TMCs are unique due to their unsaturated dangling bonds on the surfa... Two-dimensional(2D)transition metal chalcogenides(TMCs)are promising for nanoelectronics and energy applications.Among them,the emerging non-layered TMCs are unique due to their unsaturated dangling bonds on the surface and strong intralayer and interlayer bonding.However,the synthesis of non-layered 2D TMCs is challenging and this has made it difficult to study their structures and properties at thin thickness limit.Here,we develop a universal dual-metal precursors method to grow non-layered TMCs in which a mixture of a metal and its chloride serves as the metal source.Taking hexagonal Fe_(1-x)S as an example,the thickness of the Fe_(1-x)S flakes is down to 3 nm with a lateral size of over 100 μm.Importantly,we find ordered cation Fe vacancies in Fe_(1-x)S,which is distinct from layered TMCs like MoS_(2) where anion vacancies are commonly observed.Low-temperature transport measurements and theoretical calculations show that 2D Fe_(1-x)S is a stable semiconductor with a narrow bandgap of60 meV.In addition to Fe_(1-x)S,the method is universal in growing various non-layered 2D TMCs containing ordered cation vacancies,including Fe_(1-x)Se,Co_(1-x)S,Cr_(1-x)S,and V_(1-x)S.This work paves the way to grow and exploit properties of non-layered materials at 2D thickness limit. 展开更多
关键词 Non-layered two-dimensional materials Transition metal chalcogenides Dual-metal precursors Chemical vapor deposition Ordered cation vacancies
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