期刊
NANO LETTERS
卷 17, 期 4, 页码 2473-2481出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.7b00165
关键词
2D materials; transition metal dichalcogenides; strain-induced structural transformations; phase field microelasticity; multiscale modeling; dynamically programmable materials
类别
资金
- Center for the Computational Design of Functional Layered Materials, an Energy Frontier Research Center - United States Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) [DE-SC0012575]
Current interest in two-dimensional (2D) materials is driven in part by the ability to dramatically alter their optoelectronic properties through strain and phase engineering. A combination of these approaches can be applied in quasi-2D transition metal dichalcogenide (TMD) monolayers to induce displacive structural transformations between semiconducting (H) and metallic/semimetallic (T') phases. We classify such transformations in Group VI TMDs, and formulate a multiscale, first principles-informed modeling framework to describe evolution of microstructural domain morphologies in elastically bendable 2D monolayers. We demonstrate that morphology and mechanical response can be controlled via application of strain either uniformly or through local probes to generate functionally patterned conductive T' domains. Such systems form dynamically programmable electromechanical 2D materials, capable of rapid local switching between domains with qualitatively different transport properties. This enables dynamic drawing of localized conducting regions in an otherwise semiconducting TMD monolayer, opening several interesting device-relevant functionalities such as the ability to dynamically rewire a device in real time.
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