Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

范德瓦尔斯力 材料科学 吸收(声学) 光催化 带隙 拉伤 堆积 衰减系数 凝聚态物理 分子物理学 光电子学 复合材料 光学 物理 催化作用 化学 核磁共振 分子 生物 解剖 量子力学 生物化学
作者
Md. Rasidul Islam,Md. Sherajul Islam,Abu Farzan Mitul,Md. Rayid Hasan Mojumder,A. S. M. Jannatul Islam,Catherine Stampfl,Jeongwon Park
出处
期刊:Scientific Reports [Springer Nature]
卷期号:11 (1) 被引量:33
标识
DOI:10.1038/s41598-021-97251-1
摘要

Abstract The photocatalytic characteristics of two-dimensional (2D) GeC-based van der Waals heterobilayers (vdW-HBL) are systematically investigated to determine the amount of hydrogen (H 2 ) fuel generated by water splitting. We propose several vdW-HBL structures consisting of 2D-GeC and 2D-SiC with exceptional and tunable optoelectronic properties. The structures exhibit a negative interlayer binding energy and non-negative phonon frequencies, showing that the structures are dynamically stable. The electronic properties of the HBLs depend on the stacking configuration, where the HBLs exhibit direct bandgap values of 1.978 eV, 2.278 eV, and 2.686 eV. The measured absorption coefficients for the HBLs are over ~ 10 5 cm −1 , surpassing the prevalent conversion efficiency of optoelectronic materials. In the absence of external strain, the absorption coefficient for the HBLs reaches around 1 × 10 6 cm −1 . With applied strain, absorption peaks are increased to ~ 3.5 times greater in value than the unstrained HBLs. Furthermore, the HBLs exhibit dynamically controllable bandgaps via the application of biaxial strain. A decrease in the bandgap occurs for both the HBLs when applied biaxial strain changes from the compressive to tensile strain. For + 4% tensile strain, the structure I become unsuitable for photocatalytic water splitting. However, in the biaxial strain range of − 6% to + 6%, both structure II and structure III have a sufficiently higher kinetic potential for demonstrating photocatalytic water-splitting activity in the region of UV to the visible in the light spectrum. These promising properties obtained for the GeC/SiC vdW heterobilayers suggest an application of the structures could boost H 2 fuel production via water splitting.
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