Details
| Original language | English |
|---|---|
| Article number | 522 |
| Journal | COATINGS |
| Volume | 9 |
| Issue number | 8 |
| Early online date | 16 Aug 2019 |
| Publication status | Published - Aug 2019 |
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
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
- Materials Science(all)
- Materials Chemistry
Sustainable Development Goals
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In: COATINGS, Vol. 9, No. 8, 522, 08.2019.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Two-dimensional SiP, SiAs, GeP and GeAs as promising candidates for photocatalytic applications
AU - Mortazavi, Bohayra
AU - Shahrokhi, Masoud
AU - Cuniberti, Gianaurelio
AU - Zhuang, Xiaoying
N1 - Funding information: This research was funded by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453).
PY - 2019/8
Y1 - 2019/8
N2 - 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.
AB - 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.
KW - 2D materials
KW - Band-gap
KW - First-principles
KW - Photocatalytic
KW - Water splitting
UR - http://www.scopus.com/inward/record.url?scp=85071179528&partnerID=8YFLogxK
U2 - 10.3390/coatings9080522
DO - 10.3390/coatings9080522
M3 - Article
AN - SCOPUS:85071179528
VL - 9
JO - COATINGS
JF - COATINGS
SN - 2079-6412
IS - 8
M1 - 522
ER -