University of Oulu

Kistanov, A. A., Shcherbinin, S. A., Ustiuzhanina, S. V., Huttula, M., Cao, W., Nikitenko, V. R., & Prezhdo, O. V. (2021). First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications. The Journal of Physical Chemistry Letters, 3436–3442.

First-principles prediction of two-dimensional B₃C₂P₃ and B₂C₄P₂ : structural stability, fundamental properties, and renewable energy applications

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Author: Kistanov, Andrey A.1; Shcherbinin, Stepan A.2,3; Ustiuzhanina, Svetlana V.4;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, Oulu 90014, Finland
2Peter the Great Saint Petersburg Polytechnical University, Saint Petersburg 195251, Russia
3Southern Federal University, Rostov-on-Don 344006, Russia
4Institute for Metals Superplasticity Problems Russian Academy of Sciences, Ufa 450001, Russia
5National Research Nuclear University MEPhI, Moscow 115409, Russia
6Department of Chemistry, University of Southern California, Los Angeles, CA 90089, United States
Format: article
Version: accepted version
Access: open
Online Access: PDF Full Text (PDF, 0.8 MB)
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Language: English
Published: American Chemical Society, 2021
Publish Date: 2021-04-09


The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B₃C₂P₃ and 2D B₂C₄P₂, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic stability. 2D B₃C₂P₃ is a moderate band gap semiconductor, while 2D B₂C₄P₂ is a zero band gap semiconductor. It has also been shown that 2D B₃C₂P₃ has a highly tunable band gap under the effect of strain and substrate engineering. Moreover, 2D B₃C₂P₃ produces low barriers for dissociation of water and hydrogen molecules on its surface, and shows fast recovery after desorption of the molecules. The novel materials can be fabricated by carbon doping of boron phosphide, and directly by arc discharge and laser ablation and vaporization. Applications of 2D B₃C₂P₃ in renewable energy and straintronic nanodevices have been proposed.

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Series: Journal of physical chemistry letters
ISSN: 1948-7185
ISSN-E: 1948-7185
ISSN-L: 1948-7185
Volume: 12
Issue: 13
Pages: 3436 - 3442
DOI: 10.1021/acs.jpclett.1c00411
Type of Publication: A1 Journal article – refereed
Field of Science: 221 Nanotechnology
Funding: A.A.K., M.H., and W.C. acknowledge the financial support provided by the Academy of Finland (Grant No. 311934). S.A.Sh. acknowledges the financial support by the Ministry of Science and Higher Education of the Russian Federation (Task No. 0784-2020-0027). O.V.P. acknowledges funding of the U.S. National Science Foundation, Grant No. CHE-1900510. The authors wish to acknowledge CSC–IT Center for Science, Finland and Peter the Great Saint-Petersburg Polytechnic University Supercomputing Center for computational resources.
Copyright information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see