A comprehensive analysis of structural, electronic, optical, mechanical, thermodynamic, and thermoelectric properties of direct band gap Sr3BF3 (B = As, Sb) photovoltaic compounds: DFT-GGA and mBJ approach
نوع المنشور
بحث أصيل
المؤلفون
النص الكامل
تحميل
This study evaluates the physical properties of lead-free Sr3BF3 (B = As, Sb) photovoltaic compounds including
structural, electronic, mechanical, optical, thermodynamic, and thermoelectric behavior using calculations based
on DFT approach. Born stability criteria and formation enthalpy estimates show that the compounds under study
are mechanically and thermodynamically stable. The initial lattice constants for Sr3AsF3 and Sr3SbF3 were
determined to be 5.71 Å and 5.97 Å, respectively. While simulating the compounds under pressure, lattice
constants, cell volumes, and bond lengths decrease. The band structure investigation shows that these com
pounds are semiconducting with an adjustable direct bandgap. The electronic band gap contracts by pressure,
shifting the material from ultraviolet to the visible spectrum. This modification enhances electron transition from
valence band maxima to conduction band minima, enhancing optical efficiency. The shift and rise in ductility
and machinability index under pressure ensures good lubrication, low friction, and significant plastic defor
mation suitable for many industrial applications. Simultaneously, the static dielectric constant increases,
increasing absorption and conductivity and red-shifting the optical spectrum, and reducing reflectivity in the
visible spectrum. The thermodynamic behavior of the compounds was affected by both pressure and temperature
variation. The thermoelectric figure of merit becomes closer to unity with a shorter band gap, indicating
increased efficiency. Our findings suggest that Sr3BF3 (B = As, Sb) photovoltaic compounds could be used for the
invention of next-generation solar cells and thermoelectric devices.
المجلة
العنوان
Inorganic Chemistry Communications
الناشر
ELSEVIER
بلد الناشر
هولندا
Indexing
Thomson Reuters
معامل التأثير
44,0
نوع المنشور
Both (Printed and Online)
المجلد
171
السنة
2025
الصفحات
19