Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 168, Issue -, Pages 137-143Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2019.05.051
Keywords
Two-dimensional materials; MXene; First-principles
Categories
Funding
- Key Research Program of Frontier Sciences of Chinese Academy of Sciences, China [QYZDB-SSW-JSC037]
- Key Research Program of Chinese Academy of Sciences [ZDRW-CN-2016-1]
- Zhejiang Provincial Natural Science Foundation of China [LR16B030001]
- Fujian Institute of Innovation, Chinese Academy of Sciences, China [FJCXY18020202]
- K. C. Wong Education Foundation, Hong Kong [rczx0800]
- National Key Research and Development Program of China, China [2016YFB0700100]
- National Natural Science Foundation of China, China [21875271]
- Major Project of the Ministry of Science and Technology of China, China [2015ZX06004-001]
- Zhejiang Provincial Natural Science Foundation of China, China [LR16B030001, LY19B030003]
- Foundation of State Key Laboratory of Coal Conversion, China [J15-16-301]
- defense industrial technology development program, China [JCKY2017201C016]
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By combining the density functional theory and nonequilibrium Green's function, we have studied the electronic, optical and transport properties of multilayer two-dimensional (2D) semiconducting MXenes. Firstly, the band gaps of multilayer MXenes are investigated under an external transverse electric field. Our results show that the band gaps slightly decrease with increasing of number of layers and the increasing electrical field strength. Next, the layer number dependent real and imaginary parts of the dielectric functions for these semiconducting MXenes are predicted, which indicates the larger absorption in both the visible and ultraviolet spectral ranges. Lastly, the transport properties of multilayer M2CO2 (M = Ti, Zr, or Hf)p-n devices are studied. The Ti2CO2 p-n devices show higher conductance than the others, and a typical behavior for conventional diodes of all systems are also clearly observed.
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