First Principle Study on the Z-Type Characteristic Modulation of GaN/g-C3N4 Heterojunction

Molecules, Год журнала: 2024, Номер 29(22), С. 5355 - 5355

Опубликована: Ноя. 14, 2024

This study investigates the stability, electronic structure, and optical properties of GaN/g-C3N4 heterojunction using plane wave super-soft pseudopotential method based on first principles. Additionally, an external electric field is employed to modulate band structure GaN/g-C3N4. The computational results demonstrate that this possesses a direct gap classified as type II heterojunction, where intrinsic formed at interface effectively suppresses carrier recombination. When intensity (E) falls below −0.1 V/Å includes V/Å, or exceeds 0.2 undergoes transition from superior Z-scheme, leading significant enhancement in rate separation photogenerated carriers augmentation its redox capability. Furthermore, introduction positive induces redshift absorption spectrum, broadening light range heterojunction. aforementioned findings can be precisely tuned by applying field, thereby facilitating highly efficient utilization photocatalysis.

Язык: Английский

Screener and Enumerator with Force-Field Optimization (SEFFO): algorithm for searching adsorption sites and configurations on 2D materials

Computer Physics Communications, Год журнала: 2024, Номер unknown, С. 109440 - 109440

Опубликована: Ноя. 1, 2024

Язык: Английский