Issue 27, 2025

High mechanical flexibility and robust doping magnetism in the 2D inorganic coordination polymer CuP4Se3Cl

Abstract

The design of novel two-dimensional (2D) multifunctional materials is of great significance for the current research on electronic devices. Based on first-principles calculations, we predict an unexplored 2D inorganic coordination polymer, CuP4Se3Cl, which is potentially exfoliable from its bulk counterpart. Our calculations show that the 2D CuP4Se3Cl monolayer has ultra-high mechanical flexibility, as demonstrated by its very small Young's modulus (25.55–27.12 N m−1) and critical stresses (1.98 and 1.80 N m−1). The 2D CuP4Se3Cl monolayer possesses a relatively wide bandgap (∼2.74 eV) and appropriate band edge alignment, exhibiting potential activity for water splitting. Furthermore, electron doping can easily induce itinerant magnetism in the 2D CuP4Se3Cl monolayer. Notably, within a broad doping concentration range, a saturated magnetic moment of 1μB per electron is achieved, accompanied by stable semi-metal characteristics. Our work suggests that the 2D CuP4Se3Cl monolayer is a promising candidate for future multifunctional applications, such as flexible, spintronic, and photocatalytic devices.

Graphical abstract: High mechanical flexibility and robust doping magnetism in the 2D inorganic coordination polymer CuP4Se3Cl

Article information

Article type
Paper
Submitted
09 Apr 2025
Accepted
11 Jun 2025
First published
11 Jun 2025

New J. Chem., 2025,49, 11996-12004

High mechanical flexibility and robust doping magnetism in the 2D inorganic coordination polymer CuP4Se3Cl

X. Meng, X. Shi, M. Liu, X. Han and H. Yin, New J. Chem., 2025, 49, 11996 DOI: 10.1039/D5NJ01540E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements