Structural, electronic, mechanical, and optical properties of SnSiO3 and PbSiO3 Perovskites: A first-principles insight into silicon-based oxide optoelectronic materials
Journal
Computational Condensed Matter
Journal Volume
47
Start Page
e01300
ISSN
23522143
Date Issued
2026-07-01
Author(s)
Abstract
Silicon-based oxide perovskites SnSiO3 and PbSiO3 were investigated as environmentally robust alternatives to hybrid halide perovskites for photovoltaic and photodetector applications using density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP). Both compounds stabilized in a cubic phase with lattice constants of 3.7004 Å (SnSiO3) and 3.7483 Å (PbSiO3) and Goldschmidt tolerance factors of 1.09 and 1.13, respectively. The calculated indirect band gaps are 1.07 eV (SnSiO3) and 1.34 eV (PbSiO3), respectively. Optical spectra reveal strong absorption across the visible–UV region with absorption coefficients exceeding 105 cm−1 and absorption onsets at ∼1.1 eV (SnSiO3) and ∼1.35 eV (PbSiO3), accompanied by low visible reflectivity (<35%) and low losses in the visible range. Elastic and thermodynamic analyses confirmed the mechanical and dynamic stability (Born–Huang criteria and phonons), with SnSiO3 exhibiting higher stiffness ( Y ≈ 315 GPa) and a higher Debye temperature ( ≈ 655 K ) than PbSiO3 ( Y ≈ 287 GPa ; Θ D ≈ 518 K ). These results highlight SnSiO3 (lead-free) and PbSiO3 (benchmark) as promising oxide perovskite candidates for thin-film photovoltaics, broadband photodetectors, and thermally durable optoelectronic devices.
Subjects
First-principles calculation
Mechanical stability
Optoelectronic properties
Photodetector material
Photovoltaic absorber
Silicon-based perovskite
Publisher
Elsevier B.V.
Type
journal article