GaN/MgI2 van der Waals heterostructure: a two-factor tunable photocatalyst for hydrogen evolution

文献情報

出版日 2022-06-13

DOI 10.1039/D2CP01456D

インパクトファクター 3.676

著者

Hua Zhu, Yang Shen, Qianglong Fang, Xiaodong Yang, Liang Chen, Shiqing Xu

原文を見る

要旨

With the increasing environmental pollution and energy crisis, it is significant to develop environmentally friendly and adjustable photocatalysts for water splitting. Here we explored the optoelectronic properties of several H-GaN/MgI2 vdW heterostructures by regulating different polarization surfaces and numbers of GaN layers. Our results demonstrate that all structures, except 2L-Ga–GaN/MgI2, exhibit excellent physical stability. Moreover, the band structures and band edge positions demonstrate that only the heterostructure of 3L-Ga–GaN/MgI2 with both suitable band alignment (type-II) and an acceptable band gap (∼1.92 eV) is most satisfactory for water splitting. Additionally, the absorption coefficient of the 3L-Ga–GaN/MgI2 heterostructure can reach over ∼105 cm−1, which has further confirmed its excellent advantage in photocatalysis. Finally, in the case of 6% external strain for the 3L-Ga–GaN/MgI2 heterostructure, a rollover in band alignment (from type-II to type-I) is exhibited. These promising features of the GaN/MgI2 vdW heterostructure give a new paradigm for developing novel efficient and adjustable photocatalytic water-splitting materials.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.