Photocatalytic performance enhancement of two-dimensional Ruddlesden-Popper type perovskite K2La2Ti3O10 by nitrogen-doping. (17th April 2019)

• Record Type: Journal Article
• Authors: Pan, Shu-hang; Shi, Jun-jie; Zhang, Min; Wu, Meng; Cen, Yu-lang; Guo, Wen-hui; Zhu, Yao-hui
• Is Part Of: Materials research express. Volume 6:Number 7(2019)
• Publication Date: 2019-04-17
• Subjects: Ruddlesden-Popper type perovskite K2La2Ti3O10 monolayer -- N-doping -- electronic structure -- optical absorption -- carrier mobility -- first-principles calculation; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/ab17b8
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: Perovskite oxides have exhibited broad prospect of application in photocatalysis due to their high activity toward the oxygen evolution reaction and excellent stability in water. Although a variety of theoretical and experimental studies have been carried out during the past half-century, their practical applications are still restricted by the poor absorption of visible light and very low hole mobility. Here, by using first-principles calculations, we prove that the δ -nitrogen-doping is a powerful strategy to modulate the electronic structures of two-dimensional (2D) perovskite oxide K2 La2 Ti3 O10 . Our results demonstrate a significant enhancement of its photocatalytic and optoelectronic performance. Its bandgap becomes a direct one and decreases dramatically from 3.12 eV of 2D pristine K2 La2 Ti3 O10 monolayer to 1.63 eV in its N-doping counterpart. Correspondingly, the calculated optical absorption spectrum shows a considerable improvement in the visible region (10 4 cm −1 ). Moreover, its hole effective mass also has a pronounced reduction from 26.1 to 0.346 m0, which increases the hole mobility greatly from 0.15 to 3.77 × 10 3 cm 2 V −1 s −1 .