A Comparative Study on Thermal Conductivity of TiO₂ and MoS₂ Monolayer Using MD Simulation

Eduardo Patricio Estévez Ruiz¹, Joaquín Cayetano López Lago² , Saravana Prakash Thirumuruganandham¹

1Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador

²Grupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, Spain

In the context of constant technological progress in growing miniaturization of electronic devices, the search for materials with notable thermal properties has become a priority in scientific research. MoS₂ has emerged as a promising material, with an exceptional thermal conductivity of 55 wm^-1 k for few layers. This attribute makes it suitable for various practical applications, On the other hand, TiO₂ , a material previously studied in the context of catalysis, devices, sensors and ceramics, is beginning to receive attention in the field of thermal conductivity. However, results related to classical molecular dynamics (MD) simulation are not yet available to perform a detailed comparative analysis of the properties of these materials. To address this gap, this work explores the use of MD simulations as a fundamental tool. These simulations allow the investigation of thermal conductivity and thermodynamic properties, as well as phenomena related to crystal configuration, melting and crystallization, phase transitions and diffusion of inorganic materials. In particular, the results of simulations using the LAMMPS software, which is based on Newton's laws of motion from classical mechanics, are presented. This work represents a significant step in understanding the thermal conductivity properties of MoS₂ and TiO₂ at the nanoscale, and lays the foundation for future research that could have a substantial impact on a wide range of technological and scientific applications.