{"title":"Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study","authors":"","doi":"10.1016/j.commatsci.2024.113359","DOIUrl":null,"url":null,"abstract":"<div><p>Recently, the stanene (Sn)/hexagonal boron nitride (h-BN) van der Waals heterostructure (vdW) has garnered significant attention among the scientific community due to its distinctive electrical, optical, and thermal characteristics. Despite the promising potential of this heterostructure, the interfacial thermal resistance (ITR) between the Sn and h-BN layers remains unexplored. Understanding and modulating this ITR are essential steps towards harnessing the maximum potential of these materials in practical nanodevices. This study aims to investigate the interfacial thermal resistance (ITR) between the Sn and h-BN layers through the use of conventional molecular dynamics (MD) simulation. The transient pump–probe heating technique, commonly referred to as the Fast Pump Probe (FPP) approach, is utilized to analyze the ITR of the Sn/h-BN heterostructure. The estimated ITR value of a 30 × 10 nm<sup>2</sup> Sn/h-BN nanosheet is found to be around ∼ 7 × 10<sup>-8</sup> K.m<sup>2</sup>/W at room temperature. This study comprehensively investigates the impact of various internal and external parameters including nanosheet size, system temperature, contact pressure, vacancy concentration, and mechanical tensile strain (uniaxial and biaxial) on ITR, providing an extensive understanding of how these factors collectively affect the thermal resistance between Sn and h-BN layers. The simulation<!--> <!-->results demonstrate a consistent decline in ITR by approximately ∼ 93 %, ∼45 %, ∼65 %, and ∼ 33 % with the increasing system size, temperature, contact pressure, and defect concentration, respectively. In contrast, increasing mechanical strain leads to a substantial enhancement in ITR, with a maximum increase of approximately ∼ 47 % under uniaxial tensile strain and almost ∼ 99 % under biaxial tensile strain. Moreover, the pristine Sn/h-BN heterostructure exhibits no significant thermal rectification effect. The Phonon Density of States (PDOS) profile of the Sn and h-BN layer is calculated to elucidate this underlying behavior of ITR. The PDOS analysis reveals that heat is transported from h-BN to the Sn layer through efficient coupling of low-frequency flexural phonons between these two materials. This work will provide both theoretical support and logical guidelines for modulating thermal resistance across diverse dissimilar material interfaces, which will be necessary for the development of advanced nanodevices used in next-generation nanoelectronics, nanophotonic, and optoelectronics applications.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005809","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Recently, the stanene (Sn)/hexagonal boron nitride (h-BN) van der Waals heterostructure (vdW) has garnered significant attention among the scientific community due to its distinctive electrical, optical, and thermal characteristics. Despite the promising potential of this heterostructure, the interfacial thermal resistance (ITR) between the Sn and h-BN layers remains unexplored. Understanding and modulating this ITR are essential steps towards harnessing the maximum potential of these materials in practical nanodevices. This study aims to investigate the interfacial thermal resistance (ITR) between the Sn and h-BN layers through the use of conventional molecular dynamics (MD) simulation. The transient pump–probe heating technique, commonly referred to as the Fast Pump Probe (FPP) approach, is utilized to analyze the ITR of the Sn/h-BN heterostructure. The estimated ITR value of a 30 × 10 nm2 Sn/h-BN nanosheet is found to be around ∼ 7 × 10-8 K.m2/W at room temperature. This study comprehensively investigates the impact of various internal and external parameters including nanosheet size, system temperature, contact pressure, vacancy concentration, and mechanical tensile strain (uniaxial and biaxial) on ITR, providing an extensive understanding of how these factors collectively affect the thermal resistance between Sn and h-BN layers. The simulation results demonstrate a consistent decline in ITR by approximately ∼ 93 %, ∼45 %, ∼65 %, and ∼ 33 % with the increasing system size, temperature, contact pressure, and defect concentration, respectively. In contrast, increasing mechanical strain leads to a substantial enhancement in ITR, with a maximum increase of approximately ∼ 47 % under uniaxial tensile strain and almost ∼ 99 % under biaxial tensile strain. Moreover, the pristine Sn/h-BN heterostructure exhibits no significant thermal rectification effect. The Phonon Density of States (PDOS) profile of the Sn and h-BN layer is calculated to elucidate this underlying behavior of ITR. The PDOS analysis reveals that heat is transported from h-BN to the Sn layer through efficient coupling of low-frequency flexural phonons between these two materials. This work will provide both theoretical support and logical guidelines for modulating thermal resistance across diverse dissimilar material interfaces, which will be necessary for the development of advanced nanodevices used in next-generation nanoelectronics, nanophotonic, and optoelectronics applications.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.