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首页> 美国卫生研究院文献>Scientific Reports >Stability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study
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Stability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study

机译：在实际温度和氧分压下非金属掺杂物的稳定性可调节TiO2的光吸收：混合DFT研究

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TiO2 anatase is considered to play a significant importance in energy and environmental research. However, for developing artificial photosynthesis with TiO2, the major drawback is its large bandgap of 3.2 eV. Several non-metals have been used experimentally for extending the TiO2 photo-absorption to the visible region of the spectrum. It’s therefore of paramount importance to provide theoretical guidance to experiment about the kind of defects that are thermodynamically stable at a realistic condition (e.g. Temperature (T), oxygen partial pressure (pO2), doping). However, disentangling the relative stability of different types of defects (viz. substitution, interstitial, etc.) as a function of charge state and realistic T, pO2 is quite challenging. We report here using state-of-the-art first-principles based methodologies, the stability and meta-stability of different non-metal dopants X (X = N, C, S, Se) at various charge states and realistic conditions. The ground state electronic structure is very accurately calculated via density functional theory with hybrid functionals, whereas the finite T and pO2 effects are captured by ab initio atomistic thermodynamics under harmonic approximations. On comparing the defect formation energies at a given T and pO2 (relevant to the experiment), we have found that Se interstitial defect (with two hole trapped) is energetically most favored in the p-type region, whereas N substitution (with one electron trapped) is the most abundant defect in the n-type region to provide visible region photo-absorption in TiO2. Our finding validates that the most stable defects in X doped TiO2 are not the neutral defects but the charged defects. The extra stability of (SeO)O+2 is carefully analyzed by comparing the individual effect of bond-making/breaking and the charge carrier trapping energies.
机译：TiO2锐钛矿被认为在能源和环境研究中起着重要的作用。然而，为了用TiO2进行人工光合作用，主要缺点是其3.2 bandeV的大带隙。实验上已使用几种非金属将TiO2光吸收扩展到光谱的可见光区域。因此，对于在现实条件下（例如温度（T），氧分压（ p O 2 ），掺杂）。但是，根据电荷状态和实际T来解开不同类型缺陷（即置换，间隙等）的相对稳定性， p < mi mathvariant =“ bold”> O 2 很有挑战性。我们在这里使用基于最新的第一原理的方法进行报告，在各种电荷状态和实际条件下，不同的非金属掺杂剂X（X = N，C，S，Se）的稳定性和亚稳定性。通过具有混合功能的密度泛函理论可以非常精确地计算出基态电子结构，而有限T和 p O < / mi> 2 效果是从头开始原子捕捉的谐波近似下的热力学。在比较给定的T和 p O < mn mathvariant =“ bold”> 2 （与实验有关），我们发现Se间隙缺陷（有两个孔在能量上最受人欢迎的是p型区域，而N取代（一个电子被俘获）是n型区域中最丰富的缺陷，可以在TiO2中提供可见光吸收。我们的发现证实了X掺杂的TiO2中最稳定的缺陷不是中性缺陷，而是带电缺陷。 （ S e O ） O + 2 通过比较键合/断裂和电荷载流子俘获能量的个体效应进行了仔细分析。

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