Computational screening for effective Ge1−xSix nanowire photocatalyst

文献情報

出版日 2015-07-13

DOI 10.1039/C5CP03077C

インパクトファクター 3.676

著者

Teck L. Tan, Man-Fai Ng

原文を見る

要旨

We perform a comprehensive mapping of GeSi nanowire (NW) electronic band characteristics versus the alloy composition and the diameter (up to 3 nm) using hybrid density functional theory (DFT) calculations, the cluster expansion method and Monte Carlo simulations. We reveal that stable alloy GeSi NW configurations across compositions tend to exhibit asymmetric core–shell structures, which enhance spatial separation of the band edges, making them more effective for electron–hole charge separation as compared to conventional symmetric core–shell structures. More importantly, from the composition-size map of the NW band edges, we show that GeSi NWs with diameters below 3 nm are thermodynamically capable of photocatalysing water-splitting reactions (alkaline conditions) and CO2 reduction. In particular, NWs with diameters of 2 and 3 nm possess desirable properties for efficient photo-conversion; their bandgaps (1.4 to 2.0 eV) match well with the solar spectrum.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.