Electronic Properties, Linear and Nonlinear Performance of KAg<i>Ch</i> (<i>Ch</i> = S, Se) Compounds: A First-Principles Study
Taieb Seddik,
Debidatta Behera,
Mohammed Batouche,
Walid Ouerghui,
Houda Ben Abdallah,
Ram Krishna Sarkar,
Mostafa M. Salah,
Ahmed Shaker,
Sanat Kumar Mukherjee
Affiliations
Taieb Seddik
Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M), Mascara University, Mascara 29000, Algeria
Debidatta Behera
Department of Physics, Birla Institute of Technology, Mesra, Ranchi 835215, India
Mohammed Batouche
Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M), Mascara University, Mascara 29000, Algeria
Walid Ouerghui
Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences de Tunis, Université Tunis El Manar, Tunis 2092, Tunisia
Houda Ben Abdallah
Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences de Tunis, Université Tunis El Manar, Tunis 2092, Tunisia
Ram Krishna Sarkar
Department of Physics, Birla Institute of Technology (Mesra), Off-Campus Deoghar, Jasidih, Deoghar 814142, India
Mostafa M. Salah
Electrical Engineering Department, Future University in Egypt, Cairo 11835, Egypt
Ahmed Shaker
Faculty of Engineering, Ain Shams University, Cairo 11535, Egypt
Sanat Kumar Mukherjee
Department of Physics, Birla Institute of Technology, Mesra, Ranchi 835215, India
In the current study, the peculiar nonlinear optical (NLO) properties of KAgCh (Ch = S, Se) and their structural, electronic, and thermodynamic properties are computed utilizing the FP-LAPW (full-potential linearized augmented plane wave) approach as embedded in Wein2K code. The Perdew–Burke–Ernzerh of generalized gradient approximation (PBE-GGA) was considered for the structural optimization. The computed bandgaps are found to be 2.57 and 2.39 eV for KAgS and KAgSe, respectively. Besides the structural and electronic properties, we also computed the refractive indices n(ω), surface energy loss function (SELF), and nonlinear optical susceptibilities. The estimated refractive indices, energy band gap, and their frequency dependence for the investigated KAgCh (Ch = S, Se) compounds, along with the NLO coefficients, are found to be in good agreement with the earlier reports. These current findings suggest that KAgCh (Ch = S, Se) can be recommended for nonlinear optical applications in the near-infrared spectrum.
