A comparative study of the mechanical stability, electronic, optical and photocatalytic properties of CsPbX₃ (X = Cl, Br, I) by DFT calculations for optoelectronic applications

Abstract

Organic free Cs-based perovskite materials are potential candidates for electronic and optoelectronic applications.

Luminescence and Degeneration Mechanism of Perovskite Light‐Emitting Diodes and Strategies for Improving Device Performance

“…can make the t closer to 1 and further enhance the stability of perovskite lattice. [112] For X-site anions, the stability of single halide perovskites followed the order CsPbCl 3 > CsPbBr 3 > CsPbI 3, [116,117] which is in agreement with the t (ABI 3 < ABBr 3 < ABCl 3 <1). [118] In mixed halide perovskites, the stability increases from I to Br to Cl since the formation energy decreases, [119] typically, CsPbBr 2 I 1 >CsPbBr 1 I 2 >CsPbI 3 .…”

Pressure-dependent comparative study of the mechanical, electronic, and optical properties of CsPbX3 (X = Cl, Br, I): a DFT study for optoelectronic applications

“…The resulting values were in good accordance with other theoretical as well as experimental results reported. 79 From these results for CsPbX 3 (X = Cl, Br, I), a relation was established and can be expressed as: V CsPbCl 3 < V CsPbBr 3 < V CsPbI 3 (Table 5) with a volume increment of 15.4% and 39.3% for CsPbBr 3 and CsPbI 3 , respectively, as a result of lattice expansion due to the comparatively larger ionic radii of Br and I atoms.…”

“…The resulting values were in good accordance with other theoretical as well as experimental results reported. 79 From these results for CsPbX 3 (X = Cl, Br, I), a relation was established and can be expressed as: 5) with a volume increment of 15.4% and 39.3% for CsPbBr 3 and CsPbI 3 , respectively, as a result of lattice expansion due to the comparatively larger ionic radii of Br and I atoms. Three separate elastic tensors, C 11 , C 12 , and C 44 , were used to independently calculate the explicit and implicit mechanical properties of the cubic perovskites of CsPbX 3 .…”

Modulating luminescence through anion variation in lead-free Cs2NaInX6 (X = Cl, Br, and I) perovskites: a first-principles study

“…The broadened absorption peaks across the higher energy region can be attributed to inter-band optical transitions, specifically from the valence bands to the conduction bands. 48 The first absorption peaks of these selected structures were labeled in Fig. 5c and located in 3.35 eV, 1.86 eV, 2 eV, and 1.6 eV, respectively.…”