Metal Halide Semiconductors beyond Lead-Based Perovskites for Promising Optoelectronic Applications

Abstract

In recent decades, metal halide semiconductors represented by lead-based halide perovskites have shown broad potential in optoelectronic applications. This family of semiconductors differs from traditional tetrahedral semiconductors in crystalline structure, chemical bonding, electronic-structure features, optoelectronic properties, as well as material fabrication method. At present, difficulties arising from both intrinsic material properties (including Pb toxicity and long-term stability) and technological aspects hinder their large-scale commercialization. In this Perspective, we focus on up-and-coming lead-free metal halide semiconductors toward high-performance optoelectronic applications. We start by outlining the advantages of metal halide semiconductors and their physical and chemical underpinnings. We then review composition and structure, electronic structure, optoelectronic properties, and device applications according to classification into three material categories, i.e., three-dimensional halide perovskites, low-dimensional perovskites and perovskite-like materials, and materials beyond perovskites. We conclude with an outlook on the challenges and opportunities of metal halide semiconductors and the future development of the field.

Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Inverse Fast Fourier Transform

“…MHPs have gained significant attention because of low manufacturing cost and excellent optoelectronic properties, such as strong light absorption, tunable band gap, small exciton binding energy, and long charge carrier lifetime. − The power conversion efficiency of perovskite solar cells has exceeded 25.2%, while this number was only 14.2% in 2013 . Relatively soft materials containing both inorganic and organic components, MHPs exhibit complicated nuclear motions occurring over a large range of time scales and creating challenges for NAMD simulations.…”

Revisiting the origin of green emission in Cs4PbBr6

“…1 The other benefit is the proliferation of studies around halide materials that are promising in a number of applications including solar cells, light emitting diodes (LEDs) and scintillators. 2,3 In addition to ease of synthesis and comprising of abundant constituents, some of these perovskites seem to defy common understanding regarding the propensity of deep defects that would be detrimental to device applications. On the contrary, they often exhibit excellent charge transport and light absorbing properties.…”

O papel da dimensionalidade de perosvkitas híbridas orgânicas-inorgânicas nas propriedades estruturais, energéticas e optoeletrônicas

“…95 2D perovskites are generally derivative of 3D structures by slicing along one crystallographic plane. 88 Ruddlesden-Popper hybrid organic-inorganic 2D halide perovskites has the general A 2 A n -1 B n X 3n+1 chemical formula, where A represents a bulky aromatic or long-chain aliphatic alkylammonium spacer cation with a huge library of possibilities (e.g., 2-phenylethylammounium (PEA) and butylammonium (BA)), while A stands for monovalent cations (e.g., MA and FA), B is usually a divalent cation (e.g. Sn 2+ and Ge 2+ ), X represents a halide, and n refers to the number of inorganic-octahedra layers.…”

“…98 One-dimensional perovskites can display one-dimensional corner-, edge-, and face-sharing metal-halide connectivity. 76,88 1D perovskites allow larger structural versatility than their 3D counterparts because they can accommodate organic cations of different lengths in addition to the inorganic and small organic cations. Many 1D perovskites have been reported, for instance, hybrid organic-inorganic structures C 4 N 2 H 14 PbBr 4 , 99 and all-inorganic structures CsCu 2 X 3 (X = Cl -, Bror I -).…”

“…From a theoretical perspective, it is urgent a further understanding of perovskite materials, which includes the discovery and design of materials and establishing the link between mechanism, functionality, and structure. 88 Inter-facial processes, multi-scale dynamics, and crystal engineering were suggested as the next step of halide perovskite atomistic simulations. 128…”