期刊
JOURNAL OF MATERIALS SCIENCE
卷 54, 期 9, 页码 7035-7047出版社
SPRINGER
DOI: 10.1007/s10853-019-03380-4
关键词
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资金
- National Key Research and Development Program of China (Materials Genome Initiative) [2017YFB0701700]
- National Natural Science Foundation of China [11704134]
- Fundamental Research Funds for the Central Universities of China [HUST:2016YXMS212]
- Hubei Chu-Tian Young Scholar'' program
- China Scholarship Council [201806165012]
Searching for single-atom thin materials in the planar structure, like graphene and borophene, is one of the most attractive themes in two-dimensional materials. Using density functional theory calculations, we have proposed a series of single-layer planar penta-transition metal phosphides and arsenides, i.e., TM2X4 (TM = Ni, Pd and Pt; X = P, As). According to the calculated phonon dispersion relation and elastic constants, as well as ab initio molecular dynamics simulation results, monolayers of planar penta-TM2X4 are dynamically, mechanically and thermally stable. In addition, screened HSE06 hybrid functional calculations including spin-orbit coupling show that these monolayers are direct band gap semiconductors, with band gaps ranging from 0.14 to 0.77 eV. Ultrahigh carrier mobilities up to 10(4)-10(5) cm(2) V-1 s(-1) both for electrons and holes have been confirmed, among the highest in 2D semiconductors. Our results indicate that planar penta-TM2X4 monolayers are interesting narrow-gap semiconductors with ultrahigh carrier mobility as well as excellent optical properties, and may find potential applications in nanoelectronics and photoelectronics.
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