期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 31, 页码 16832-16836出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01491j
关键词
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资金
- National Natural Science Foundation of China [NSFC-11174014, NSFC-21273012]
- National Grand Fundamental Research 973 Program of China [2012CB921404]
- Doctoral Program of Higher Education of China [20130001110033]
Si based sheets have attracted tremendous attention due to their compatibility with the well-developed Si-based semiconductor industry. On the basis of state-of-the-art theoretical calculations, we systematically study the stability, electronic and optical properties of Si based porous sheets including g-Si4N3, g-Si3N4, g-Si3N3 and g-Si3P3. We find that the g-Si3N3 and g-Si3P3 sheets are thermally stable, while the g-Si4N3 and g-Si3N4 are unstable. Different from the silicene-like sheets of SIN and Si3N which are nonplanar and metallic, both the porous g-Si3N3 and g-Si3P3 sheets are planar and nonmetallic, and the former is an indirect band gap semiconductor with a band gap of 3.50 eV, while the latter is a direct band gap semiconductor with a gap of 1.93 eV. Analysis of the optical absorption spectrum reveals that the g-Si3P3 sheet may have applications in solar absorbers owing to its narrow direct band gap and wide range optical absorption in the visible light spectrum.
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