First-principles investigation of electronic, optical, and thermal properties of zintl phase MgX2N2 (X= Be, Ca, Sr) for optoelectronic applications: A DFT study

Publication Date: April 1, 2025

Authors List

Hossain, A., Alharbi, H. F., Hasan, M. M., Selvanathan, V., Islam, M. A., Homyra, S., Hasan, A. M., Haque, M. M., Shahiduzzaman, M. and Uddin, M.M.

Abstract

In this study, we focused on the electronic, mechanical, optical, and thermal properties of Zintl phase MgX2N2 (X = Be, Ca, Sr) using Density Functional Theory (DFT) under the Quantum Espresso Package. The purpose of this work was to investigate their application as optoelectronic and photovoltaic materials. The electronic data revealed that MgBe2N2 has a large band gap, exhibiting insulating behavior, whereas the other two compounds MgCa2N2 and MgSr2N2 have smaller band gaps that classify them as semiconductors. Notably, MgSr2N2 possesses a band gap of 1.43 eV, making it appropriate for light absorbing material in a solar cell. Both MgBe2N2 and MgSr2N2 are promising candidates for photovoltaic applications due to their efficient light absorption characteristics and optimal band gap, respectively. MgBe2N2 exhibits brittle behavior, while MgCa2N2 and MgSr2N2 exhibit ductile behavior and large elastic anisotropy. These materials could be used in modern energy and electronic devices.