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Interlayer Coupling Dependent Discrete H → T′ Phase Transition in Lithium Intercalated Bilayer Molybdenum Disulfide
ACS Nano ( IF 15.8 ) Pub Date : 2021-09-08 , DOI: 10.1021/acsnano.1c05332 Xujing Ji 1 , Degong Ding 1 , Xiaoxiao Guan 2 , Chunyang Wu 3 , Haofu Qian 1 , Juexian Cao 2 , Jixue Li 1 , Chuanhong Jin 1, 4
ACS Nano ( IF 15.8 ) Pub Date : 2021-09-08 , DOI: 10.1021/acsnano.1c05332 Xujing Ji 1 , Degong Ding 1 , Xiaoxiao Guan 2 , Chunyang Wu 3 , Haofu Qian 1 , Juexian Cao 2 , Jixue Li 1 , Chuanhong Jin 1, 4
Affiliation
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In this work, the interlayer coupling dependent lithium intercalation induced phase transition in bilayer MoS2 (BL-MoS2) was investigated using an atomic-resolution annual dark-field scanning transmission electron microscope (ADF-STEM). It was revealed that the lithiation induced H → T′ phase transition in BL-MoS2 strongly depended on the interlayer twist angle; i.e., the H → T′ phase transition occurred in well-stacked H phase BL-MoS2 (with a twist angle of θt = 0°) but not for θt ≠ 0° BL-MoS2. The lithiated BL-MoS2 appeared in homophase stacking, either T′/T′ or H/H (locally, no phase transformation) stacking, without any heterophase stacking such as H/T′ or T′/H observed. This finding indicated the H → T′ phase transition occurred via a domain-by-domain mode rather than layer-by-layer. Up to 15 types of stacking orders were experimentally identified locally in lithiated bilayer T′-MoS2, and the formation mechanism was attributed to the discrete interlayer translation with a unit step of (m/6a, n/6b) (m, n = 0, 1, 2, 3), where a and b were the primitive lattice vectors of T′-MoS2. Our experimental results were further corroborated by ab initio density functional theory (DFT) calculations, where the occurrence of different stacking orders can be quantitatively correlated with the variation of intercalated lithium contents into the BL-MoS2. The present study aids in the understanding of the phase transition mechanisms in atomically thin 2D transition metal dichalcogenides (TMDCs) and will also shed light on the precisely controlled phase engineering of 2D materials for memory applications.
中文翻译：
锂插层双层二硫化钼中层间耦合相关的离散H→T'相变
在这项工作中，使用原子分辨率年度暗场扫描透射电子显微镜 (ADF-STEM) 研究了双层 MoS 2 (BL-MoS 2 )中层间耦合依赖的锂嵌入诱导的相变。结果表明，BL-MoS 2 中锂化诱导的H→T'相变强烈依赖于层间扭转角；即，H → T' 相变发生在堆叠良好的 H 相 BL-MoS 2 中（扭曲角为 θ t = 0°），但在 θ t ≠ 0° BL-MoS 2 中不发生。锂化的 BL-MoS 2出现在同相堆叠中，T'/T' 或 H/H（局部，无相变）堆叠，没有观察到任何异相堆叠，如 H/T' 或 T'/H。这一发现表明 H → T' 相变是通过逐域模式而不是逐层发生的。在锂化双层 T'-MoS 2 中局部实验鉴定了多达 15 种堆叠顺序，其形成机制归因于离散层间平移，单位步长为 ( m /6 a , n /6 b ) ( m , n = 0, 1, 2, 3)，其中a和b是T'-MoS 2的原始晶格向量. 我们的实验结果得到了从头算密度泛函理论 (DFT) 计算的进一步证实，其中不同堆叠顺序的发生可以与嵌入 BL-MoS 2 中的锂含量的变化定量相关。本研究有助于理解原子级薄二维过渡金属二硫属化物 (TMDC) 的相变机制，还将阐明用于存储器应用的二维材料的精确控制相工程。
更新日期：2021-09-28
中文翻译：
锂插层双层二硫化钼中层间耦合相关的离散H→T'相变
在这项工作中，使用原子分辨率年度暗场扫描透射电子显微镜 (ADF-STEM) 研究了双层 MoS 2 (BL-MoS 2 )中层间耦合依赖的锂嵌入诱导的相变。结果表明，BL-MoS 2 中锂化诱导的H→T'相变强烈依赖于层间扭转角；即，H → T' 相变发生在堆叠良好的 H 相 BL-MoS 2 中（扭曲角为 θ t = 0°），但在 θ t ≠ 0° BL-MoS 2 中不发生。锂化的 BL-MoS 2出现在同相堆叠中，T'/T' 或 H/H（局部，无相变）堆叠，没有观察到任何异相堆叠，如 H/T' 或 T'/H。这一发现表明 H → T' 相变是通过逐域模式而不是逐层发生的。在锂化双层 T'-MoS 2 中局部实验鉴定了多达 15 种堆叠顺序，其形成机制归因于离散层间平移，单位步长为 ( m /6 a , n /6 b ) ( m , n = 0, 1, 2, 3)，其中a和b是T'-MoS 2的原始晶格向量. 我们的实验结果得到了从头算密度泛函理论 (DFT) 计算的进一步证实，其中不同堆叠顺序的发生可以与嵌入 BL-MoS 2 中的锂含量的变化定量相关。本研究有助于理解原子级薄二维过渡金属二硫属化物 (TMDC) 的相变机制，还将阐明用于存储器应用的二维材料的精确控制相工程。
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