期刊
JOURNAL OF MATERIALS CHEMISTRY C
卷 4, 期 26, 页码 6353-6361出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6tc01138a
关键词
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资金
- National Natural Science Foundation of China [NSFC-11274023, 21573008]
- National Grand Fundamental Research 973 Program of China [2012CB921404]
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579, DE-FG02-11ER46827]
Complementing the group of two-dimensional (2D) binary phosphorene analogues, we carried out first-principles calculations for alpha-SiTe and beta-SiTe monolayers which are, respectively, black-phosphorene-like and blue-phosphorene-like. We show that both the SiTe monolayers are dynamically, thermally and mechanically stable, although alpha-SiTe with significant elastic anisotropy is energetically more favorable than beta-SiTe. Both monolayers exhibit superior mechanical flexibility and are indirect-gap semiconductors with band gaps of 0.57 and 2.36 eV, respectively. What is even more important is that the alpha-SiTe monolayer can be tuned from an indirect band gap semiconductor to a direct band gap semiconductor and eventually to a metal when biaxial strains are applied, showing a high degree of flexibility in band engineering which is absent in non-silicon based analogues.
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