Survey of Tetragonal Transition Metal Chalcogenide Hetero‐Bilayers for Promising Photocatalysts

Abstract

The formation of van der Waals (vdW) hetero‐bilayers have been emerging as unique structures to improve the performance of 2D layered nanomaterials for next‐generation photocatalysts. In this work, first‐principles calculations are employed to study the electronic and optical properties of a variety of tetragonal transition metal chalcogenide hetero‐bilayers. It is found that there are three stable semiconductor/semiconductor vdW hetero‐bilayers, and twenty‐one stable semiconductor/conductor vdW hetero‐bilayers. It is revealed that ZnS/ZnSe and ZnSe/ZnTe hetero‐bilayers possess a special band characteristic that is favorable for reducing the carrier recombination. In semiconductor/conductor hetero‐bilayers, the band edges of semiconductor are tuned via Schottky barrier, including p‐type and n‐type Schottky barrier. This work suggests that all hetero‐bilayers have an enhanced optical absorption within the visible light region, leading to more efficient solar energy harvesting. Based upon the theoretical calculations, tetragonal transition metal chalcogenide hetero‐bilayers will be great candidates as high performance photocatalysts for solar water splitting, as well as many other optoelectronic applications.

Single-atom catalysts supported on two-dimensional tetragonal transition metal chalcogenides for hydrogen and oxygen evolution

“…2D tetragonal transition metal chalcogenides TMX (TM = transition metals; X = S, Se, Te) have a unique layered structure and adjustable electronic properties. 18 , 19 The utilization of TMX as a substrate for SACs could offer a wide range of possibilities for altering the electronic properties of the supported transition metal atoms, thereby optimizing their performance in specific electrocatalytic reactions. Motivated by the outstanding electrocatalytic activity of 2D tetragonal TMX monolayers and the advantages of SACs, it is of great interest to comprehensively investigate the electrochemical performance of transition metal atoms supported on TMX monolayers.…”

Photocatalytic and Oxygen Evolution Reaction (OER) of Novel Supercritical Fluid Synthesized Nanobiocomposite MoS2/Silk G

“…Several state-of-the-art oxidation methods for photocatalysis have been more important in technology over the past few years. Improved transformation advancements, including metal-air batteries, fuel cells and water electrolysis, are essential to this growth [20][21][22]. Nonetheless, to comprehend the advanced energy equipments however recognization of the underlying ideas, essentials and expertise of electrocatalysis is necessary.…”

Two‐Dimensional Tetragonal Transition Metal Chalcogenides for High Performance Oxygen Evolution and Reduction: A DFT Study

“…In our previous studies, 2D tetragonal transition metal chalcogenides have been proved to have excellent photocatalytic performance. [18,19] Among the twenty-two stable tetragonal transition metal chalcogenide monolayers, five are semiconductors and the rest are metallic conductors. The conducting properties provide favorable conditions for charge transfer in the electrocatalytic process.…”