Issue 50, 2023, Issue in Progress

Anisotropic thermal expansion of silicon monolayer in biphenylene network

Abstract

Materials with a negative thermal expansion property are of great importance in the emerging family of two-dimensional materials. For example, mixing two materials with negative and positive coefficients of thermal expansion avoids volume changing with temperature. In this work, based on first-principles calculations and Grüneisen's theory, we investigated the thermal expansion properties of a silicon monolayer in biphenylene networks. Our results show that the thermal expansion is greatly negative and anisotropic, as the linear thermal expansion coefficient along the a-direction is significantly smaller than the one along the b-direction, even at high temperatures. At 300 K, the thermal expansion coefficients along the two lattice directions are −17.010 × 10−6 K−1 and −2.907 × 10−6 K−1, respectively. By analyzing the Grüneisen parameters and the elastic compliance, we obtained an understanding of the giant negative thermal expansion of the material. Rigid unit modes are also responsible for the negative thermal expansion behavior. Our work provides fundamental insights into the thermal expansion of silicon monolayer in biphenylene networks and should stimulate the further exploration of the possible thermoelectric and thermal management applications of the material.

Graphical abstract: Anisotropic thermal expansion of silicon monolayer in biphenylene network

Article information

Article type
Paper
Submitted
13 Sep 2023
Accepted
27 Nov 2023
First published
04 Dec 2023
This article is Open Access
Creative Commons BY license

RSC Adv., 2023,13, 35137-35144

Anisotropic thermal expansion of silicon monolayer in biphenylene network

A. Guo, F. Cao, X. Qiu, W. Ju, Z. Gao and G. Liu, RSC Adv., 2023, 13, 35137 DOI: 10.1039/D3RA06225B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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