Surface & Interface Modeling
for Emerging Nanomaterials and Devices

Strain-Tuning Atomic Substitution in Two-Dimensional Atomic Crystals

Honglai Li,†,‡,⊥ Hongjun Liu, ‡,⊥ Linwei Zhou,§,⊥ Xueping Wu,‡ Yuhao Pan,§ Wei Ji,*,§ Biyuan Zheng,‡ Qinglin Zhang,‡ Xiujuan Zhuang,‡ Xiaoli Zhu,‡ Xiao Wang,‡ Xiangfeng Duan,*,∥ and Anlian Pan*,†,‡

† Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, State Key Laboratory of Chemo/Biosensing and Chemometrics, and College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082, P. R. China
‡ School of Physics and Electronics, Hunan University, Changsha 410082, P. R. China
§ Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials and Micro-Nano Devices, Renmin University of China, Beijing 100872, China
∥Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095, USA 

DOI:10.1021/acsnano.8b01646    Publication Date: April 24, 2018


Atomic substitution offers an important route to achieve composition engineered two-dimensional nanostructures and their heterostructures. Despite the recent research progress, the fundamental understanding of the reaction mechanism has still remained unclear. Here we reveal the atomic substitution mechanism of two dimensional atomic layered materials. We found that the atomic substitution process is depending on the varying lattice constant (strain) in monolayer crystals, dominated by two strain-tuning (self-promoted and self-limited) mechanisms using density functional theory calculations. These mechanisms were experimentally confirmed by the controllable realization of graded substitution ratio in the monolayers through controlling the substitution temperature and time, and further theoretically verified by kinetic Monte Carlo simulations. The strain-tuning atomic substitution processes are of generality to other two-dimensional layered materials, which offers an interesting route for tailoring electronic and optical properties of these materials. Atomic substitution offers an important route to achieve composition


View: ACS NANO  12(5), 4853-4860 (2018)    

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