Computational Exploration of Two-Dimensional Materials for Photocatalytic Water Splitting

Abstract

Two-dimensional (2D) materials have outstanding electronic and physical properties, both in theory and practice, which make them suitable for hydrogen production using water splitting. The exploration of new 2D materials that have excellent visible-light absorption and suitable band alignment is essential for efficient photostatic water splitting. In this work, we computationally studied structural properties, edge positions of the conduction band minimum (CBM) and the valence band maximum (VBM), and electronic, and optical properties for unexplored 2D materials using density functional theory (DFT).