Revealing excellent electronic, optical, and thermoelectric behavior of Eu based EuAg2Y2 (Y= S/Se): For solar cell applications

• Published in: Computational Condensed Matter Vol. 32; p. e00723
• Main Authors: Behera, Debidatta, Manzoor, Mumtaz, Iqbal, Muhammad Waqas, Lakra, Sangeeta, Mukherjee, S.K.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2022
• Subjects: DFT; Electronic structure; Optical properties; Power factor; Seebeck coefficient; Zintl compound; Seebeck coefficient; Zintl compound; Electronic structure; DFT; Power factor; Optical properties
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2022.e00723

We have investigated the structural, electronics, optical, and thermal properties of Eu-based Zintl phase EuAg2Y2 (Y= S/Se) compounds using density functional theory as implemented in WIEN2k code. According to our observations, these compounds are dynamically stable in trigonal crystal structure with no negative frequencies in the phonon spectra. Both compounds EuAg2Y2 (Y= S/Se) possess a direct bandgap of 2.06 eV and 1.71 eV respectively which lies in the visible region. The optical response of EuAg2Y2 (Y= S/Se) compounds shows that the materials exhibit maximum absorption and minimum energy loss in the visible range, making them more viable and promising for optoelectronics and solar cell systems. We have also analyzed the thermal behavior of the compounds using BoltzTrap which was implemented in the WIEN2k code that includes Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor. The maximum power-factor 0.77 × 1011 W/K2ms, 0.47 × 1011 W/K2ms at room temperature is obtained for EuAg2Y2 (Y= S/Se) compounds. The high-power factor at high temperature suggests compounds have a significant thermoelectric characteristic that could be used in renewable energy devices.