First-principles calculations to investigate electronic, optical and thermo-elastic features of monoclinic AgCuO2 alloy

Abstract

Structural, electronic, mechanical and optical properties of AgCuO₂ have been unveiled through first principles calculations based on density functional theory (DFT) via CASTEP code. The evaluated lattice parameters agree with the previous theoretical and experimental observations for the monoclinic structure of AgCuO₂. The electronic band structure and density of states (DOS) analysis at the Fermi level confirms the metallic behavior of AgCuO₂. Besides, the partial density of states (PDOS) reveals that Cu-3d and O-2p orbitals are primarily responsible for the formation of metallic bands. Various optical properties have been calculated along different polarization directions, and the obtained results re-confirmed the metallic nature of AgCuO₂. All the optical spectra exhibit anisotropic behavior, indicating potential applications in direction-dependent optical devices. The high reflectivity in the infrared and visible regions suggests that AgCuO₂ can be potentially used in optical mirrors and thermal barrier coatings. Analysis of additional optical parameters indicates that AgCuO₂ could be a promising candidate for optoelectronic devices. The calculated elastic tensor satisfies the stability criteria, confirming the stability of the monoclinic structure. The estimated elastic parameters suggest that AgCuO₂ is soft, ductile and anisotropic. A mixed bonding character with dominating ionic contribution in the crystal system is established from elastic constant and Mulliken bond analysis. The calculated lower value of Debye temperature specifies that AgCuO₂ is a soft material with lower lattice thermal conductivity. The weaker interatomic bonding properties due to lower Debye temperature, low melting temperature and minimum thermal conductivity make it a possible candidate for TCB material.