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Energetics and optical properties of carbon impurities in rutile TiO2

机译：金红石TiO2中碳杂质的能量和光学性质

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Titanium dioxide is one of the most promising materials for many applications such as photovoltaics and photocatalysis. Non-metal doping of TiO2 is widely used to improve the photoconversion efficiency by shifting the absorption edge from the UV to visible-light region. Here, we employ hybrid density-functional calculations to investigate the energetics and optical properties of carbon (C) impurities in rutile TiO2. The predominant configurations of the C impurities are identified through the calculated formation energies under O-poor and O-rich growth conditions. Under the O-poor condition, we find that C occupying the oxygen site (C-O) is energetically favorable for Fermi-level values near the conduction band minimum (n-type TiO2), and acts as a double acceptor. Under the O-rich condition, the C-i-V-Ti complex is energetically favorable, and is exclusively stable in the neutral charge state. We also find that interstitial hydrogen (H-i) can bind to C-O, forming a C-O-H-i complex. Our results suggest that C-O and C-O-H-i are a cause of visible-light absorption under oxygen deficient growth conditions.
机译：二氧化钛是许多应用的最有希望的材料之一，如光伏和光催化。 TiO 2的非金属掺杂广泛用于通过将吸收边缘从UV移位到可见光区域来改善光电转换效率。在这里，我们采用杂化密度功能计算来研究金红石TiO2中碳（C）杂质的能量和光学性质。通过计算出O-差和富o的生长条件下的计算形成能鉴定C杂质的主要构型。在o差的情况下，我们发现占用氧气部位（C-O）的C含量能够有利于导电带最小（n型TiO 2）附近的费米级值，并用作双重受体。在富o的条件下，C-I-V-Ti复合物能够充满活力，并且在中性充电状态下完全稳定。我们发现间质氢（H-I）可以与C-O结合，形成C-O-H-I复合物。我们的结果表明，C-O和C-O-H-I是缺氧生长条件下可见光吸收的原因。

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