Electronic, Optical, Mechanical, and Electronic Transport Properties of SrCu2O2: A First-Principles Study

Sheng Jiang; Chaohao Hu; Dianhui Wang; Yan Zhong; Chengying Tang

doi:10.3390/ma16051829

Electronic, Optical, Mechanical, and Electronic Transport Properties of SrCu₂O₂: A First-Principles Study

Materials (Basel). 2023 Feb 23;16(5):1829. doi: 10.3390/ma16051829.

Authors

Sheng Jiang¹, Chaohao Hu^{1

2}, Dianhui Wang^{1

2}, Yan Zhong^{1

2}, Chengying Tang^{1

2}

Affiliations

¹ School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China.
² Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China.

Abstract

The structural, electronic, optical, mechanical, lattice dynamics, and electronic transport properties of SrCu₂O₂ crystals were studied using first-principles calculations. The calculated band gap of SrCu₂O₂ using the HSE hybrid functional is about 3.33 eV, which is well consistent with the experimental value. The calculated optical parameters show a relatively strong response to the visible light region for SrCu₂O₂. The calculated elastic constants and phonon dispersion indicate that SrCu₂O₂ has strong stability in mechanical and lattice dynamics. The deep analysis of calculated mobilities of electrons and holes with their effective masses proves the high separation and low recombination efficiency of photoinduced carriers in SrCu₂O₂.

Keywords: SrCu2O2; carrier mobility; first-principles calculations; mechanical properties; optical properties.

Abstract

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