Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 10, Issue 15, Pages 4455-4462Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b01611
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Funding
- National Key Research and Development Program of China (Materials Genome Initiative) [2017YFB0701700]
- National Natural Science Foundation of China [11704134, 61874146]
- Fundamental Research Funds of Wuhan City [2017010201010106]
- China Scholarship Council [201806165012]
- Hubei Engineering Research Center on Microelectronics
- Hubei Chu-Tian Young Scholar program
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Two-dimensional (2D) materials with negative Poisson's ratio (NPR) attract considerable attention because of their exotic mechanical properties. We propose a new 2D material, monolayer GaPS4, which shows NPR for both in-plane (-0.033) and out-of-plane (-0.62) directions. Such coexistence of NPR in two distinct directions could be explained by its corner- and edge-shared tetrahedra pucker structure. GaPS4 has an ultralow cleavage energy of 0.23 J m(-2) according to our calculation, such that exfoliation of the bulk material is feasible for the preparation of mono- and few-layer GaPS4. Direct wide band gap of 3.55 eV and moderate electron mobility have been revealed in monolayer GaPS4, while the direct gap feature is robust within a strain range of -6% to 6%. These findings render 2D GaPS4 a promising candidate for applications in nanoelectronics and low-dimensional electromechanical devices.
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