Research Projects

The increasing global energy demand and declining fossil fuel reserves have accelerated the shift to renewable energy sources. Currently, fossil fuels account for over 80% of the world’s energy supply, significantly contributing to environmental pollution. As fossil fuel consumption rises and renewable energy adoption lags, the risk of increased greenhouse gas emissions grows. This creates an urgent need for sustainable, environmentally friendly energy alternatives. In this context, thermoelectric materials have emerged as a promising solution to address energy needs by converting waste heat and exhaust gases into electricity. They offer an innovative method for generating electricity from solid-state thermoelectric materials in response to external temperature gradients. These materials, which typically have low thermal conductivity, are evaluated based on their figure of merit (ZT). While thermoelectric (TE) materials such as Bi, Te, Pb, and Sb-based alloys and skutterudites exhibit high ZT values (0.85-1.20), their high production costs, toxicity, and instability at elevated temperatures limit their use in waste heat recovery. Advances in TE materials, supported by improved computational tools, are driving efficiency improvements at both macro and micro scales, enhancing the optimization of their performance. However, these devices require earth-abundant, environment-friendly, compact, durable, cost-effective materials stable at high temperatures which restrict their commercial applications. This project focuses on energy conversion technologies through the development of low-cost, earth-abundant, efficient TE material for sustainable energy through thermoelectricity. Kesterite Cu₂(Zn,Fe)SnX₄(X=S, Se, Te) has emerged as a promising thermoelectric material due to its high electrical conductivity, suitable energy band gap, and abundant p-type charge carriers. Meanwhile, computational methods based on density functional theory (DFT) are gaining popularity for predicting material properties without the need for actual laboratory synthesis. This project proposes a first-principles study using the projector augmented-wave (PAW) and full-potential linearized augmented plane wave (FP-LAPW) methods to explore the thermoelectric properties of kesterite in bulk and 2D structures. The dopants such as Ag and Cd etc. at the Cu site, and similarly Al, Ge, and Si, etc. at the Sn site will be tested using the energy band engineering to design efficient TE material. The stability and the mechanical as well as thermodynamical behavior of the end product will be verified to predict their possibility of experimental synthesis and operational environment. This first-principles approach will also provide detailed insights into the microscopic behavior of kesterite, offering valuable data for experimentalists that seek to bridge the gap between experimental and theoretical research, driving further investigation into the underlying physics of TE materials.