April 22 - 26, 2024
Seattle, Washington
May 7 - 9, 2024 (Virtual)

Event Supporters

2024 MRS Spring Meeting
EN07.19.05

Mechanism of Transition Metal-Assisted Healing of Defective Graphene

When and Where

May 7, 2024
9:05am - 9:10am
EN07-virtual

Presenter(s)

Co-Author(s)

Anbarasan Radhakrishnan1,Jae Hyun Park1

Gyeongsang National University1

Abstract

Anbarasan Radhakrishnan1,Jae Hyun Park1

Gyeongsang National University1
In graphene synthesis, the emergence of atomic vacancy defects is inevitable. These defects compromise the lattice's capacity to conduct heat, resulting in a diminished thermal transport efficiency for graphene-based devices. The introduction of adatoms to these vacancies termed the healing of defected graphene, has been identified as a method to enhance thermal conductivity. However, the details of the healing process remain unclear. This study delves into the mechanism underlying the healing of mono-vacancy (MV) defected graphene using Pt atoms, employing neural network potential (NNP)-assisted molecular dynamics (MD) simulations. In contrast to the marginal increase in thermal conductivity observed with pure Pt atoms, healing with C-Pt fragments significantly elevates the lattice thermal conductivity of defected graphene as the healing progresses. Upon full healing, the thermal conductivity of defected graphene healed by C-Pt fragments reaches 5.2 times that of the pre-healing state. During the healing process with C-Pt fragments, the fragments dissociate, allowing Pt atoms to move freely on the surface while carbon atoms remain stationary at the vacancies. Subsequently, Pt atoms gather to form a metal cluster, influencing the distribution of phonon density of states and causing a change in lattice thermal conductivity. The study also explores alternative transition metals such as Ni and Pd, with the resulting lattice thermal conductivities for C-Ni, C-Pd, and C-Pt fragment-healed graphene recorded as 382.1 W/m K, 976.9 W/m K, and 1159.7 W/m K, respectively. This variation is attributed to differences in mass and adsorption energy. The findings of this research present the effectiveness of utilizing transition metals as a promising strategy for rectifying defective graphene and controlling lattice thermal conductivity, particularly for applications in thermal management.<br/><br/>This work was supported by the National Research Foundation of Korea funded by the Ministry of Science and ICT under Grant (2022M1A3C2074536, Future Space Education Center) and Grant (2021R1A2C2004207).

Keywords

thermal conductivity

Symposium Organizers

Woochul Kim, Yonsei University
Sheng Shen, Carnegie Mellon University
Sunmi Shin, National University of Singapore
Sebastian Volz, The University of Tokyo

Session Chairs

Shuang Cui
Sunmi Shin

In this Session