Electronic, optical and thermoelectric behavior of KCuX (X = S, Se, Te) monolayers.

In the past few decades, two-dimensional materials gained huge deliberation due to their outstanding electronic and heat transport properties. These materials have effective applications in many areas such as photodetectors, battery electrodes, thermoelectrics, etc. In this work, we have calculated structural, electronic, optical, and thermoelectric (TE) properties of KCuX (X = S, Se, Te) monolayers (MLs) with the help of first-principles-based calculations and semi-classical Boltzmann transport equation.

Machine Learning-Assisted Exploration of Intrinsically Spin-Ordered Two-Dimensional (2D) Nanomagnets.

The existence of spontaneous spin-ordering in two-dimensional (2D) nanomagnets holds significant importance due to their several unique and promising properties that distinguish them from conventional 2D materials. In recent times, machine learning (ML) has emerged as a powerful tool for effectively exploring and identifying the optimal 2D materials for specific applications or properties within a limited span of time. Here, we have introduced ML-accelerated approaches to specifically estimate the properties, such as the HSE bandgap and magnetoanisotropic energy (MAE) of 2D magnetic materials.