Work

Progress in DFT Studies of BiOF: Crystals, Defects, Doping and Heterojunctions

Year: 2026

Type: article

Abstract: BiOF has emerged as a promising functional material for photocatalysis, electrochemical energy storage, and ion adsorption due to its unique layered structure, excellent chemical stability, and tunable electronic properties. Density functional theory (DFT) calculations provide in-depth theoretical insights into the crystal structure, intrinsic defects, doping modification, and heterostructure construction of BiOF. This review systematically summarizes the recent DFT research progress of BiOF systems. Computational results reveal the lattice characteristics, bandgap features, built-in electric field distribution and facet anisotropy of BiOF, and highlight the critical influence of Bi semicore states on structural relaxation and electronic modulation. Defect engineering of bismuth and oxygen vacancies can effectively optimize band structure, accelerate carrier separation and improve catalytic performance. Cation and anion doping introduce impurity energy levels to narrow the bandgap and broaden the visible-light response range. Various BiOF-based heterostructures with different band alignment modes are analyzed, and the interfacial built-in electric field dominates charge separation, while excessive formation energy and unfavorable charge transfer still restrict material optimization. This work provides a systematic theoretical reference for the rational design and performance improvement of high-efficiency BiOF-based materials.

Source: Molecules

DOI: 10.3390/molecules31162935

Authors: Shuili Zhang, Chao Wang, Xiong Zhang, Pengju Li

Institution: Yan'an University

Language: English

Topic: Advanced Photocatalysis Techniques

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $3,258