Inorganic M3ACl3 (M = Ca, Sr, Ba, A = N, P, As) perovskite-derivatives for next-generation solar cells and optoelectronics: in-depth analysis of stability, optoelectronic features, and temperature-dependent carrier mobilities

Abstract

The burgeoning realm of energy-harnessing technologies, coupled with significant advancements in optoelectronics, necessitates the exploration of compelling semiconductors that can effectively bridge existing technological divides. In this context, the present study meticulously examines M₃ACl₃ semiconductors to elucidate their multifaceted stability, encompassing structural, phase, dynamic, mechanical, and thermodynamic dimensions. Furthermore, this inquiry unveils insights into their optoelectronic properties, with a particular focus on temperature-induced carrier mobility behaviors. In this analysis, HSE06 calculations reveal the direct band gaps of the studied materials in the range of 1.7 to 2.9 eV. Specifically, Ba-containing materials possess the lowest band gaps, corresponding to the red region of the visible spectrum, while the others fall within the green and blue ranges. Moreover, these materials exhibit low effective masses, with Ba-containing variants showing the lowest effective masses and elevated relative effective mass ratios, indicating their pronounced charge carrier generation rates. In the optical domain, the absorption onset is observed in the visible range corresponding to the band gaps, displaying vis-UV light absorption characterized by high coefficients. Additionally, average mobilities range from 38.2 to 192.98 cm² V⁻¹ s⁻¹ at 300 K for a carrier concentration of 10²⁰ cm⁻³, showcasing remarkable electron and hole mobilities of 173 and 138.16 cm² V⁻¹ s⁻¹, respectively, for Ba₃PCl₃. This study reveals the robust stabilities and pertinent optoelectronic features of the studied materials, indicating their potential applications in tandem solar cells and other optoelectronic devices such as RGB light-emitting diodes, semiconductor displays, and UV emitters and sensors.