First-principles insights on the stability, linear and nonlinear optical properties of new potential thioborates AgBS 2
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First‑principles insights on the stability, linear and nonlinear optical properties of new potential thioborates AgBS2, CuBS2 Boubakeur Djoummekh1 · Bachir Bentria1 · Mohamed Abdelilah Fadla1 · Tahar Dahame1 Received: 10 April 2020 / Accepted: 17 July 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Thioborates compounds are receiving increasing attention due to their numerous optical applications. In this work, we present a theoretical prediction of physical properties of gBS2 compounds by mean the density functional theory using the pseudo CuBS2 and A potential plane-wave method implemented in ABINIT and CASTEP codes. We investigated the structure stability and other ground state properties. The dynamical stability is also discussed from the phonon dispersion for the new hypothetical phase. We used the hybrid functional to estimate the band gap. Moreover, we present the optical anisotropy and nonlinear optical properties, both studied compounds have wide band gap, adequate optical birefringence and good second order NLO coefficients, which make them potential candidates for NLO applications. Keywords Thioborates · CuBS2 · AgBS2 · Nonlinear optic · DFT
1 Introduction Ternary chalcopyrite compounds A BX2 have received great attention due to their potential applications in different fields such as non-linear optics and photovoltaics (PV). Numerous compounds have been theoretically predicted and experimentally synthesized (Verma 2009; Catella and Burlage 1998; Zunger and Jaffe 1983; Lambrecht and Rashkeev 2003; Dahame et al. 2019; Temzini et al. 2020). Ternary chalcogenides materials are the compounds that include at least one chalcogenide anion (column VI of the periodic table) and at least one or more electropositive element (Sousa 2011; Chung and Kanatzidis 2014). Thioborates has special advantages such as: abundant structural variations as they combines the properties of borates and sulfides leading to high laser damage threshold and large optical nonlinearity and comparable transparency to a set of sulphide (Lian et al. 2017). However, the field of nonlinear optics is directly affected while providing empowerment of Highperformance materials (Lian et al. 2017). The best NLO materials that are commercialized * Mohamed Abdelilah Fadla ma.fadla@lagh‑univ.dz 1
Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP 37G, 03000 Laghouat, Algeria
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in the mid-infrared region are the chalcopyrite semiconductors, such as AgGaS2, AgGaSe2, nGeP2 and CdGeAs2. Metal sulfides are very potential candidate for NLO mid-IR appliZ cation. Recently, the most used commercial mid-IR NLO material is silver gallium sulfide AgGaS2 (Ohmer and Pandey 1998). In general, Sulfur-based NLO materials have a high polarization and are often transparent in this region (Chung and Kanatzidis 2014). However, laser damage thresholds are often low. The reason for that is they have small band gaps (Chung and K
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