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Combined Theoretical and Experimental Investigations of Atomic Doping To Enhance Photon Absorption and Carrier Transport of LaFeO3 Photocathodes
Chemistry of Materials ( IF 7.2 ) Pub Date : 2019-07-16 00:00:00 , DOI: 10.1021/acs.chemmater.9b02141 Garrett P. Wheeler 1 , Valentin Urena Baltazar , Tyler J. Smart , Andjela Radmilovic 1 , Yuan Ping , Kyoung-Shin Choi 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2019-07-16 00:00:00 , DOI: 10.1021/acs.chemmater.9b02141 Garrett P. Wheeler 1 , Valentin Urena Baltazar , Tyler J. Smart , Andjela Radmilovic 1 , Yuan Ping , Kyoung-Shin Choi 1
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Perovskite-type lanthanum iron oxide, LaFeO3, is a p-type semiconductor that can achieve overall water splitting using visible light while maintaining photostability. These features make LaFeO3 a promising photocathode candidate for various photoelectrochemical cells. Currently, the photoelectrochemical performance of a LaFeO3 photocathode is mainly limited by considerable bulk electron–hole recombination. This study reports a combined theoretical and experimental investigation on the atomic doping of LaFeO3, in particular, substitutional doping of La3+ with K+, to increase its charge-transport properties and decrease electron–hole recombination. The computational results show that K-doping enhances not only the charge-transport properties but also photon absorption below the bandgap energy of the pristine LaFeO3. The effect of K-doping was systematically investigated by comparing the electronic and atomic structures, majority carrier density, hole-polaron formation, and optical properties of pristine and K-doped LaFeO3. The computational results were then verified by experimentally characterizing the crystal structures, compositions, optical properties, and photoelectrochemical properties of LaFeO3 and K-doped LaFeO3 electrodes. For this purpose, pristine LaFeO3 and K-doped LaFeO3 were prepared as high-surface-area, high-purity photoelectrodes having the same morphology to accurately and unambiguously evaluate the effect of K-doping. The combined computational and experimental investigations presented in this study provide useful insights into the effect of composition tuning of LaFeO3 and other p-type oxides with a perovskite structure.
中文翻译：
原子掺杂组合理论和实验调查以便加强光子吸收和载LaFeO载流子传输3光阴
钙钛矿型镧铁氧化物LaFeO 3是一种p型半导体，可以在保持光稳定性的情况下使用可见光实现整体水分解。这些特征使LaFeO 3成为各种光电化学电池的有希望的光阴极候选物。目前，LaFeO 3光电阴极的光电化学性能主要受到大量电子-空穴复合的限制。这项研究报告了有关LaFeO 3原子掺杂，特别是La 3+被K +取代掺杂的理论和实验研究的组合。，以增加其电荷传输性质并减少电子-空穴复合。计算结果表明，K掺杂不仅在原始LaFeO 3的带隙能以下增强了电荷传输性质，而且还增强了光子吸收能力。通过比较原始和K掺杂的LaFeO 3的电子和原子结构，多数载流子密度，空穴极化子的形成以及光学性质，系统地研究了K掺杂的影响。然后通过实验表征LaFeO 3和K掺杂LaFeO 3电极的晶体结构，组成，光学性质和光电化学性质，验证了计算结果。为此，原始LaFeO 3制备具有相同形貌的高表面积，高纯度的LaFeO 3和K掺杂的LaFeO 3，以准确，明确地评估K掺杂的效果。本研究中提出的计算和实验研究相结合，为LaFeO 3和其他具有钙钛矿结构的p型氧化物的成分调节效果提供了有用的见识。
更新日期：2019-07-16
中文翻译：
原子掺杂组合理论和实验调查以便加强光子吸收和载LaFeO载流子传输3光阴
钙钛矿型镧铁氧化物LaFeO 3是一种p型半导体，可以在保持光稳定性的情况下使用可见光实现整体水分解。这些特征使LaFeO 3成为各种光电化学电池的有希望的光阴极候选物。目前，LaFeO 3光电阴极的光电化学性能主要受到大量电子-空穴复合的限制。这项研究报告了有关LaFeO 3原子掺杂，特别是La 3+被K +取代掺杂的理论和实验研究的组合。，以增加其电荷传输性质并减少电子-空穴复合。计算结果表明，K掺杂不仅在原始LaFeO 3的带隙能以下增强了电荷传输性质，而且还增强了光子吸收能力。通过比较原始和K掺杂的LaFeO 3的电子和原子结构，多数载流子密度，空穴极化子的形成以及光学性质，系统地研究了K掺杂的影响。然后通过实验表征LaFeO 3和K掺杂LaFeO 3电极的晶体结构，组成，光学性质和光电化学性质，验证了计算结果。为此，原始LaFeO 3制备具有相同形貌的高表面积，高纯度的LaFeO 3和K掺杂的LaFeO 3，以准确，明确地评估K掺杂的效果。本研究中提出的计算和实验研究相结合，为LaFeO 3和其他具有钙钛矿结构的p型氧化物的成分调节效果提供了有用的见识。
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