近日，课题组赵文老师与浙江大学金传洪教授课题组合作，研究了1T-TiSe2表面重构的机理。合作论文“Titanium Self-Intercalation Induced Formation of Orthogonal (1 × 1) Edge/Surface Reconstruction in 1T-TiSe2: Atomic Scale Dynamics and Mechanistic Study”被 Nano Letters 杂志（SCI一区，IF = 9.431）接收。2019级博士研究生马昊同学和2022级硕士研究生张哀昕晔同学参与了计算，浙江大学金传洪教授和中国石油大学（华东）赵文副教授为共同通讯作者。
Edges and surfaces play indispensable roles in affecting the chemical–physical properties of materials, particularly in two-dimensional transition metal dichalcogenides (TMDCs) with reduced dimensionality. Herein, we report a novel edge/surface structure in multilayer 1T-TiSe2, i.e., the orthogonal (1 × 1) reconstruction, induced by the self-intercalation of Ti atoms into interlayer octahedral sites of the host TiSe2 at elevated temperature. Formation dynamics of the reconstructed edge/surface are captured at the atomic level by in situ scanning transmission electron microscopy (STEM) and further validated by density functional theory (DFT), which enables the proposal of the nucleation mechanism and two growth routes (zigzag and armchair). Via STEM-electron energy loss spectroscopy (STEM-EELS), a chemical shift of 0.6 eV in Ti L3,2 is observed in the reconstructed edge/surface, which is attributed to the change of the coordination number and lattice distortion. The present work provides insights to tailor the atomic/electronic structures and properties of 2D TMDC materials.
