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Inside vertical reconstruction effect enhances internal polarization field in MXenes for regulating photocatalytic water splitting
Applied Physics Letters ( IF 4 ) Pub Date : 2023-05-31 , DOI: 10.1063/5.0149570
Yun-Qin Li, Dai-Song Tang, Qi-Wen He, Xiao Shang, Xiao-Chun Wang

We theoretically report four photocatalyst candidates, namely, Sc2COS, Sc2CSO, Sc2COSe, and Sc2CSeO. A mirror asymmetry atom structure endows Sc2COS with the largest intrinsic built-in electric field (EF) of 7.53 × 109 V/m among these monolayers, facilitating the separation of photogenerated electron–hole pairs. Sc2CSO and Sc2CSeO with smaller EF are half-reaction water splitting photocatalysts, performing the hydrogen evolution reaction. It is highly interesting that C atoms aligned to the top S or Se atoms move down by about 0.40 Å and are vertically aligned to the bottom O atoms, named as the inside vertical reconstruction. Therefore, Sc2CSO (Sc2CSeO) transforms into Sc2COS (Sc2COSe) with larger EF, suitable for photocatalytic overall water splitting. They have great optical absorption with optical absorption coefficients up to 105 cm−1. Our work reveals the physical mechanism of EF enhancement caused by inside vertical reconstruction effect facilitates overall water splitting, which provides a feasible strategy for theoretically designing intriguing photocatalysts.

中文翻译:

内部垂直重建效应增强 MXenes 中的内部极化场以调节光催化水分解

我们理论上报告了四种光催化剂候选物,即 Sc2COS、Sc2CSO、Sc2COSe 和 Sc2CSeO。镜像不对称原子结构赋予 Sc2COS 在这些单分子层中最大的内建电场 (EF),为 7.53 × 109 V/m,促进了光生电子-空穴对的分离。具有较小EF的Sc2CSO和Sc2CSeO是半反应水分解光催化剂,进行析氢反应。非常有趣的是,与顶部 S 或 Se 原子对齐的 C 原子向下移动约 0.40 Å 并与底部 O 原子垂直对齐,称为内部垂直重建。因此,Sc2CSO(Sc2CSeO)转化为具有较大EF的Sc2COS(Sc2COSe),适用于光催化全分解水。它们具有很大的光吸收,光吸收系数高达 105 cm−1。
更新日期:2023-05-31
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