Lead-free all-inorganic halide double perovskite materials for optoelectronic applications: progress, performance and design

Abstract

The certified power conversion efficiency of perovskite solar cells gradually approaches to that of crystalline silicon solar cells. With the advantages of improved thermal stability and environmental friendliness, lead-free all...

Optoelectronic performance of perovskite Cs2KMI6 (M = Ga, In) based on high-throughput screening and first-principles calculations

“…Our simulations were performed based on the density functional theory (DFT) 20 with the Vienna Ab Initio Simulation Package (VASP). 23 The initial crystal structures of 1026 perovskites with the space group Fm% 3m 17,[25][26][27][28][29] were derived from the Materials Project database. 30 Based on the high-throughput screening, we selected two perovskites Cs 2 KMI 6 (M = Ga, In) and adopted the Perdew-Burke-Ernzerhof (PBE) 20 functional in the generalized gradient approximation (GGA) 31 to optimize their geometrical structures.…”

“…15,16 Some of these double perovskites have intrinsic indirect or large band gaps, which are unfavorable for thin film photovoltaics. 17,18 Therefore, the screening of novel double perovskite materials with outstanding optoelectronic performance and structural stability can accelerate their applications in the next-generation photovoltaic technologies.…”

The Prospects and Challenges for Ambi‐polar Vacancy‐Ordered Double‐Perovskite Cs2SnI6 Toward Realization of High‐Efficiency Air‐Stable Solar‐Cells

“…The lead-free inorganic halide perovskite materials are emerging as promising candidates in the field of photovoltaics for their high theoretical power conversion efficiencies (PCE) exceeding 25%. [1][2][3][4] The high theoretical PCEs are primarily attributed for their optimal band-gap to harness visible spectrum, high light absorption coefficients, long carrier diffusion lengths, and decent charge-carrier mobilities. [1][2][3][4] The perovskite crystal structure enables high degrees of freedom for tuning the optoelectronic properties via doping and compositional engineering, while maintaining their structural integrity.…”

First-Principles Predictions of Structural, Mechanical, and Optoelectronic Properties of Se-Based Double Perovskites A2SeX6 (A = Rb, K; X = Cl, Br, I)

“…To solve these issues, plenty of researchers have devoted themselves to the research of stable and lead-free perovskite materials. 13,14 The effective strategy to remove lead is to replace two divalent lead ions with a monovalent cation and a trivalent cation or a tetravalent cation and a vacancy to form double perovskites with the chemical formula of A 2 B + B 3+ X 6 or A 2 B 4+ X 6 , 15,16 where A represents monovalent cations such as Cs + and Rb + , the B + , B 3+ , and B 4+ represent monovalent cations, trivalent cations, and tetravalent cations, respectively, and X represents halogen ions such as Cl − , Br − , and I − . This approach also provides more choices for the B-site cations.…”