Cesium-metalloid halide perovskites MBX3 (M1+= Cs; B2+= Si, Ge, Sn, Pb; X–= Cl, Br, I) as semiconductor photovoltaic materials for sustainable renewable-energy applications

Abstract

With the dawning of 21st century, governments faced three urgent challenges, global economic crisis, energy crisis and global warming. So, the research goals have directed on developing novel renewable-energy technologies as suitable alternative sources of the traditional energy that addresses these problems. Photovoltaic based solar cells technology gives sustainable solutions and depends on inorganic materials with specific properties. Among this family, halide perovskites (MBX3) have been investigated during the last five years. Besides studying their unique properties as flexible structures, high stability, tunable semiconductor band-gap (Eg < 2.50 eV), high charge-carrier mobility and large optical absorption, research also seek for promising and multifaceted electroptical applications that give an amazing power efficiency (~24.0 %) in photovoltaic technology. The current challenge is to synthesis MBX3 materials provide suitable properties, include notable chemical stability at high temperatures, high electrical power efficiency, broad emission and tunable semiconducting Eg. Motivated by the site substitution effect, we extended this concept to build a series of cesium-metalloid MBX3 (M1+ = Cs; B2+ = Si, Ge, Sn, Pb; X– = Cl, Br, I), and investigate their structural, stability and optoelectronic properties. We expect these investigations will provide inspiration for an innovation of such MBX3 materials in photovoltaic applications.

DFT Investigation of Structural Stability, Optical Properties, and PCE for All-Inorganic Csx(Pb/Sn)yXz Halide Perovskites

“…Scanning all the t factors of all the perovskite phases, t of the Pb-based perovskites are approximately higher than those of Sn-based phases possibly caused by the difference of ionic radii for Pb and Sn; the factors of cubic perovskites (S.G.: Pm m ) are all 1.000 already decided by the Goldschmidt formula, while t of tetragonal and orthorhombic phases are mostly around 0.9; in addition, the tolerance factors in the monoclinic structure are nearly lower than 1.0. All these classifications mentioned above are consistent with the reported general canons, although they are mainly available for such ABX 3 halide perovskites. γ-CsPbI 3 , δ-CsPbI 3 , CsPb 2 Cl 5 , and CsSnF 3 exhibit small t values, which is consistent with the structural characters.…”