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Mixed Valence Tin Oxides as Novel van der V/aals Materials: Theoretical Predictions and Potential Applications

机译：混合价氧化锡作为新型范德·v / AALS材料：理论预测和潜在应用

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摘要

Van der Waals (vdW) heterostructures, which can be assembled by combining 2D atomic crystals in a precisely chosen sequence, enable a wide range of potential applications in optoelectronics, photovoltaics, and photocatalysis. However, the difficulty of peeling isolated atomic planes and the lattice mismatch between different materials is the main obstacle to hinder vdW materials from more practical applications. In this work, the mixed valence tin oxides, SnxOy (0.5 xjy 1), are proposed as a new member of vdW materials and these mixed valence tin oxides show promise to overcome the above-mentioned obstacle. Density-functional theory calculations are combined with an evolutionary algorithm to predict the crystal structures of a series of previously reported tin oxides (Sn2O3, Sn3O4 ,Sn4O5, and Sn5O6), unreported compositions (Sn7O8, Sn9O10, and Sn11O12), and a new beta-SnO phase. These structures consist of beta-SnO, Sn2O3, and Sn3O4 monolayers. Their band gaps can be engineered in the 1.56-3.25 eV range by stacking the monolayers appropriately. The band gap depends linearly on the interlayer distance, as understood from interlayer Sn2+ -Sn2+ and intralayer Sn2+ -O interactions. SnxOy structures exhibit high photoabsorption coefficients and suitable band-edge positions for photoexcited H-2 evolution; this indicates potential for environmentally benign solar energy conversion in photovoltaic and photocatalytic applications.
机译：范德华（VDW）异质结构，可以通过以精确选择的序列组合2D原子晶体来组装，使得在光电子，光伏和光催化中能够各种潜在的应用。然而，剥离孤立的原子平面和不同材料之间的晶格错配的难度是从更实际应用中阻碍VDW材料的主要障碍。在这项工作中，提出了混合价锡氧化物，Snxoy（0.5

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  • 来源
    《Advanced energy materials》 |2016年第1期|1501190.1-1501190.11|共11页
  • 作者

    Wang Junjie; Umezawa Naoto; Hosono Hideo;

  • 作者单位

    Natl Inst Mat Sci Environm Remediat Mat Unit Ibaraki 3050044 Japan;

    Natl Inst Mat Sci Environm Remediat Mat Unit Ibaraki 3050044 Japan|Japan Sci & Technol Agcy JST PRESTO Kawaguchi Saitama 3320012 Japan;

    Tokyo Inst Technol Mat & Struct Lab Yokohama Kanagawa 2268503 Japan;

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