Extraordinary negative thermal expansion of monolayer biphenylene

被引：28

作者：

Li, Qingfang ^{[1
]}

Zhou, Jian ^{[2
,3
]}

Liu, Gang ^{[4
]}

Wan, X. G. ^{[5
,6
]}

机构：

[1] Nanjing Univ Informat Sci Technol, Dept Phys, Nanjing 210044, Peoples R China

[2] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China

[3] Nanjing Univ, Dept Mat Sci & Engn, Nanjing 210093, Peoples R China

[4] Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China

[5] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China

[6] Nanjing Univ, Sch Phys, Nanjing 210093, Peoples R China

来源：

CARBON | 2022年 / 187卷

基金：

中国国家自然科学基金;

关键词：

Monolayer biphenylene; Negative thermal expansion; Gruneisen's theory; Rigid unit mode; TOTAL-ENERGY CALCULATIONS;

D O I：

10.1016/j.carbon.2021.11.033

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Recently, the two-dimensional biphenylene with sp(2)-hybridized carbon atoms has been successfully fabricated by experiment [Science, 372, 852 (2021)]. In this paper, the thermal expansion properties of monolayer biphenylene (MBP) are investigated by using the density functional theory combined with Grfineisen's theory. It is found that MBP exhibits anisotropic and negative in-plane thermal expansion and the negative thermal expansion is up to 1000 K. Although MBP and graphene have similar sp(2) hybridized planar structure, the MBP exhibits significantly larger thermal contraction than graphene over a wide temperature range (0-1000K). At 300 K, the linear thermal expansion coefficient of MBP along the a-direction (1.10 x 10(-5) K-1) is about three times that of graphene (3.7 x 10(-6) K-1). The extraordinary negative thermal expansion not only originates from the ripple effect as in graphene only, but also the rigid unit modes are responsible for the thermal expansion behavior. (C) 2021 Elsevier Ltd. All rights reserved.

引用

页码：349 / 353

页数：5

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