Theoretical investigation of the structural, electronic and thermodynamic properties of cubic and orthorhombic XZrS3 (X = Ba,Sr,Ca) compounds

First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

“…Summarized in Table 2 are the calculated Bulk (B), shear (G) and Young's (E) moduli. A higher bulk modulus is predicted for the β-SrZrS 3 phase (79.9 GPa), similar to the value of 77.35 predicted by Oumertem et al 15 , compared to the α-SrZrS 3 (61.7 GPa) phase. Similar bulk modulus values were obtained by fitting a third-order Birch-Murnaghan (3 rd BM) equation of state (EOS) [38,39] to the DFT-PBE obtained total electronic energy (E) vs unit cell volume (V) data (Figure 3) based on the equation,…”

“…Compared to lead halide perovskites, chalcogenide perovskites materials are more environmentally friendly (component elements are earth-abundant and non-toxic) and possess superior electronic and optical properties, suggesting their potential ideal for low-cost tandem solar cell application. So far, a number of transition metal chalcogenide perovskites have been successfully synthesized experimentally and investigated theoretically [3,[13][14][15][16][17]. Sun et al [3] in their theoretical studies, predicted that the band gaps of CaTiS 3 (1.0 eV), BaZrS 3 (1.75 eV), CaZrSe 3 (1.3 eV), and CaHfSe 3 (1.2 eV) having the distorted perovskite structure are suitable for making single-junction solar cells.…”

“…The fundamental atomic-level insights into the mechanical and structural characteristics, as well as the electronic and optical features of SrZrS 3 materials, albeit, poorly understood and inconclusive. Previous theoretical studies by Oumertem et al have characterized the electronic and thermodynamic properties of the cubic and orthorhombic XZrS 3 (X = Ba, Sr, Ca) compounds, predicting their band gap in the range of 1.151-1.617 eV [15]. There is, however, no systematic theoretical investigation dedicated to elucidating the structural, elastic, and optoelectronic properties of the α-SrZrS 3 and β-SrZrS 3 chalcogenide perovskites, which makes this investigation timely.…”

Chalcogenide Perovskites: Tantalizing Prospects, Challenging Materials

“…In all cases, the band structure determined by DFT calculations has indicated a direct bandgap for BaZrS 3 , [ 24,68,70,119,125,152,153 ] which is intuitive given the excellent near‐gap light absorption. However, few authors have commented on the selection rules governing the fundamental transition.…”

Colloidal BaZrS3 chalcogenide perovskite nanocrystals for thin film device fabrication

“…21 Subsequently, there are other theoretical studies suggesting high solar cell efficiency and photoelectrochemical water splitting of certain compositions of chalcogenide perovskites. [22][23][24][25][26][27] Some of the suggested chalcogenide perovskite compositions such as BaZrS 3 , SrZrS 3 and SrHfS 3 are experimentally synthesized in the form of their bulk powder. 23,[28][29][30][31][32][33][34][35] Also, 2D Ruddlesden-Popper and Dion-Jacobson type phases of chalcogenide perovskites are reported.…”