Next Article in Journal
In Vitro and In Vivo Studies of Hydrophilic Electrospun PLA95/β-TCP Membranes for Guided Tissue Regeneration (GTR) Applications
Previous Article in Journal
Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations
Previous Article in Special Issue
Facile and Controllable Synthesis of Large-Area Monolayer WS2 Flakes Based on WO3 Precursor Drop-Casted Substrates by Chemical Vapor Deposition
Article Menu

Export Article

Open AccessArticle
Nanomaterials 2019, 9(4), 598; https://doi.org/10.3390/nano9040598

Designing a Novel Monolayer β-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene

1
Key Laboratory of Nuclear Physics and Ion-beam Application (MOH), Institute of Modern Physics, Fudan University, Shanghai 200433, China
2
The First Sub–Institute, Nuclear Power Institute of China, Chengdu 610005, China
*
Author to whom correspondence should be addressed.
Received: 21 February 2019 / Revised: 5 April 2019 / Accepted: 6 April 2019 / Published: 11 April 2019
  |  
PDF [4252 KB, uploaded 15 April 2019]
  |  

Abstract

Using the first-principles method, an unmanufactured structure of blue-phosphorus-like monolayer CSe (β-CSe) was predicted to be stable. Slightly anisotropic mechanical characteristics in β-CSe sheet were discovered: it can endure an ultimate stress of 5.6 N/m at 0.1 along an armchair direction, and 5.9 N/m at 0.14 along a zigzag direction. A strain-sensitive transport direction was found in β-CSe, since β-CSe, as an isoelectronic counterpart of blue phosphorene (β-P), also possesses a wide indirect bandgap that is sensitive to the in-plane strain, and its carrier effective mass is strain-dependent. Its indirect bandgap character is robust, except that armchair-dominant strain can drive the indirect-direct transition. We designed a heterojunction by the β-CSe sheet covering α-CSe sheet. The band alignment of the α-CSe/β-CSe interface is a type-II van der Waals p-n heterojunction. An appreciable built-in electric field across the interface, which is caused by the charges transfering from β-CSe slab to α-CSe, renders energy bands bending, and it makes photo-generated carriers spatially well-separated. Accordingly, as a metal-free photocatalyst, α-CSe/β-CSe heterojunction was endued an enhanced solar-driven redox ability for photocatalytic water splitting via lessening the electron-hole-pair recombination. This study provides a fundamental insight regarding the designing of the novel structural phase for high-performance light-emitting devices, and it bodes well for application in photocatalysis. View Full-Text
Keywords: density functional theory; mechanical behaviors; electronic properties; type-II heterostructure; photocatalytic properties density functional theory; mechanical behaviors; electronic properties; type-II heterostructure; photocatalytic properties
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

Zhang, Q.; Feng, Y.; Chen, X.; Zhang, W.; Wu, L.; Wang, Y. Designing a Novel Monolayer β-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene. Nanomaterials 2019, 9, 598.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Nanomaterials EISSN 2079-4991 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top