Two-dimensional SiP, SiAs, GeP and GeAs as promising candidates for photocatalytic applications

authored by: Bohayra Mortazavi, Masoud Shahrokhi, Gianaurelio Cuniberti, Xiaoying Zhuang
Abstract: Group IV-V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells.
Organisation(s): Institute of Continuum Mechanics
External Organisation(s): Razi University
Technische Universität Dresden
Type: Article
Journal: COATINGS
Volume: 9
ISSN: 2079-6412
Publication date: 08.2019
Publication status: Published
Peer reviewed: Yes
ASJC Scopus subject areas: Surfaces and Interfaces, Surfaces, Coatings and Films, Materials Chemistry
Sustainable Development Goals: SDG 7 - Affordable and Clean Energy
Electronic version(s): https://doi.org/10.3390/coatings9080522 (Access: Open)
https://doi.org/10.15488/9850 (Access: Open)
: Details in the research portal "Research@Leibniz University"

BibTeX

@article{f30ea8049f124cd98df6c864f764c927,
title = "Two-dimensional SiP, SiAs, GeP and GeAs as promising candidates for photocatalytic applications",
abstract = "Group IV-V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells.",
keywords = "2D materials, Band-gap, First-principles, Photocatalytic, Water splitting",
author = "Bohayra Mortazavi and Masoud Shahrokhi and Gianaurelio Cuniberti and Xiaoying Zhuang",
note = "Funding information: This research was funded by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany{\textquoteright}s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453).",
year = "2019",
month = aug,
doi = "10.3390/coatings9080522",
language = "English",
volume = "9",
journal = "COATINGS",
issn = "2079-6412",
publisher = "MDPI AG",
number = "8",
}