Tailoring band structures and photocatalytic overall water splitting in a two-dimensional GaN/black phosphorus heterojunction: First-principles calculations Article Swipe

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Xiaodong Hao , Qiheng Ma , Xishuo Zhang , Jiahui Wang , Deqiang Yin , Shufang Ma , Bingshe Xu ·

YOU? · · 2024 · Open Access · · DOI: https://doi.org/10.1063/5.0218663

This study investigates the impact of biaxial strain on monolayer black phosphorus (BP) through first-principles calculations, confirming its stability and subsequently modifying its photocatalytic performance. Under biaxial strain, BP exhibits a direct bandgap suitable for photocatalytic hydrogen production during water splitting, albeit with limitations due to its valence band maximum edge. A distinctive GaN/BP heterojunction is proposed, featuring a direct bandgap and advantageous band edge positions conducive to efficient photocatalytic overall water splitting. Under the influence of biaxial strain, the heterojunction type undergoes a transition from direct type-I to direct type-II and Z, augmenting the separation of photoexcited electrons and holes and markedly enhancing the efficiency of photocatalytic hydrogen production. Furthermore, the heterojunction exhibits commendable capabilities in absorbing visible light. This research provides a promising avenue to surmount the constraints associated with monolayer BP in photocatalysis, offering valuable insights for the development of efficient photocatalytic materials.

Related Topics

Photocatalysis

Materials Science

Water Splitting

Transition Metal Dichalcogenide Monolayers

Optoelectronics

Allotropes Of Phosphorus

Nanotechnology

Condensed Matter Physics

Concepts

Photocatalysis Heterojunction Materials science Water splitting Monolayer Photocatalytic water splitting Band gap Optoelectronics Wide-bandgap semiconductor Hydrogen production Direct and indirect band gaps Hydrogen Black phosphorus Electronic band structure Chemical physics Nanotechnology Condensed matter physics Chemistry Catalysis Physics Biochemistry Organic chemistry

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Type: article
Language: en
Landing Page: https://doi.org/10.1063/5.0218663
PDF: https://pubs.aip.org/aip/jap/article-pdf/doi/10.1063/5.0218663/20105573/064303_1_5.0218663.pdf
OA Status: bronze
Cited By: 3
References: 67
Related Works: 10
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DOI: https://doi.org/10.1063/5.0218663

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Title: Tailoring band structures and photocatalytic overall water splitting in a two-dimensional GaN/black phosphorus heterojunction: First-principles calculations

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Language: en

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Publication year: 2024

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Publication date: 2024-08-09

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Authors: Xiaodong Hao, Qiheng Ma, Xishuo Zhang, Jiahui Wang, Deqiang Yin, Shufang Ma, Bingshe Xu

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Landing page: https://doi.org/10.1063/5.0218663

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PDF URL: https://pubs.aip.org/aip/jap/article-pdf/doi/10.1063/5.0218663/20105573/064303_1_5.0218663.pdf

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Concepts: Photocatalysis, Heterojunction, Materials science, Water splitting, Monolayer, Photocatalytic water splitting, Band gap, Optoelectronics, Wide-bandgap semiconductor, Hydrogen production, Direct and indirect band gaps, Hydrogen, Black phosphorus, Electronic band structure, Chemical physics, Nanotechnology, Condensed matter physics, Chemistry, Catalysis, Physics, Biochemistry, Organic chemistry

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