(H2dabco)[NH4(ClO4)3] (DAP, dabco = 1,4-diazabicyclo[2.2.2]octane) is a recently synthesized ammonium perchlorate-based molecular perovskite energetic material. The high-symmetry perovskite configuration assembles the oxidant ClO4− and fuel H2dabco2+ into a compact cubic crystal, realizing a high energy-releasing efficiency. In this study, the thermal decomposition of DAP has been investigated by thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) coupled with Fourier transform infrared (FTIR) spectroscopy and mass spectroscopy (MS). The TG-DSC profiles show that DAP has an intense one-stage heat release process with a weight loss of 94.7%. The evolved gas products are identified as H2O, CO2, CO, HCl, HCN, NH3, HNCO by FTIR spectrum, in which the infrared characteristic peak at 2283 and 2250 cm−1 is clarified not from N2O and assigned to HNCO. The principal products are H2O and CO2 together with significant amounts of HCl, HCN, NH3 in MS, while few nitrogen oxides and O2 are detected. The experimental results show that organic components have been the prominent media for the degradation of ClO4−. To refine the mechanism observed in experiment, ab initio molecular dynamics simulations are carried out to reveal the atomistic reaction mechanisms. The decomposition of DAP starts with proton transfer from NH4+ and H2dabco2+ to ClO4−. The deprotonated carbon skeleton is preferable to NH3 in capturing O atoms, realizing a faster consumption of O atoms. Amounts of H atoms enter the environment being active free radicals, realizing an efficient autocatalytic chain propagation of degradation of ClO4−. The atomistic thermal decomposition reaction mechanism of DAP uncovers the role of organic components in promoting the degradation of ClO4−, which will help improve the synthesis strategy of molecular perovskite energetic materials with improved performance.

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Thermal decomposition of ammonium perchlorate-based molecular perovskite from TG-DSC-FTIR-MS and ab initio molecular dynamics

In our pursuit of enhancing material performance, our focus is centered on the investigation of sodium-based halide perovskites, specifically NaXCl3 (where X = Be & Mg). We are utilizing first-principles methods based on density functional theory (DFT) to delve into these materials' properties and potential improvements. This investigation is executed using the WIEN2K code, aiming to uncover a deeper understanding of these materials' properties and potential enhancements. In this study, we utilize the Full Potential Linear Augmented Plane Wave (FP-LAPW) approach to analyze the structural, mechanical, electronic, and optical properties of cubic perovskite materials NaXCl3 (X = Be, Mg). We employ the Birch-Murnaghan fitting curve to assess the structural stability of these compounds, and in each case, the compound demonstrates structural stability in its optimal or ground state. The existence of real frequencies serves as confirmation of the phonon stability for both compounds. To determine the elastic characteristics, the IRelast Package is used. This involves calculating the elastic constants, which demonstrates that the compounds have anisotropic, ductile properties and demonstrate mechanical stability. We investigate the electronic properties by analyzing the density of states and the band structure. Both compounds exhibit an indirect band gap energy of 4.15 eV for NaBeCl3 and 4.16 eV for NaMgCl3. We analyze both the total and partial density of states to gain insight into the contributions of different electronic states to the band structure. Furthermore, optical characteristics, including the dielectric function, absorption coefficient, refractive index, and reflectivity, are investigated across an energy spectrum ranging from 0 to 15 eV. These findings can offer a comprehensive insight into the development of advanced electronic devices with improved efficiency and enhanced capabilities. Furthermore, they have the capacity to inspire experimental researchers to delve further into this field for subsequent explorations. 

Investigation of the structural, electronic, mechanical, and optical properties of NaXCl3 (X = Be, Mg) using density functional theory

Environmentally‐friendly metal halides have become emerging candidates for X‐ray imaging applications. However, it remains challenging to obtain noise and ion migration suppressed crystal structures. More seriously, integration with mature circuits in an easy‐to‐implement manner is a huge obstacle to commercialization. Here, a 0D structure‐based benzyltrimethylammonium manganese bromide (BTA2MnBr4, BTA: C10H16N) is reported. Further studies point out that such structure exhibits obvious quantum confinement effects, providing large bandgap (3.20 eV) and exciton activation energy (≈115 meV) with decreasing thermal noise, and large activation energy for ionic transport (≈0.37 eV) with limited ion migration. Then, the BTA2MnBr4 wafer is fabricated via solvent‐free, scalable, and low‐temperature (175 °C) melt processing technology. The obtained wafer shows highly crystalline and good densification that can effectively collect the generated charges, which avoids the compound losses and further limits the ion migration. As a result, the related X‐ray detector demonstrates high sensitivity of 5.56 × 103 µC Gyair−1 cm−2, a low detection limit of 8.7 nGyair s−1, fast response (≈10 ms), high‐spatial resolution (≈4.1 lp mm−1), good stability, and imaging capability. Moreover, the integration of the wafer with pixelated electrode substrate is also successfully achieved, applied, and validated with strong mechanical connection and reliable contact.

Low‐Temperature Melt Processing Monolithic Integration of Organic Manganese (II) Bromide Wafers with Pixelated Substrate for High Sensitivity X‐Ray Imaging

Perovskite materials are considered as the most alluring successor to the conventional semiconductor materials to fabricate solar cells, light emitting diodes and electronic displays. However, the use of the perovskite semiconductors as a channel material in field effect transistors (FET) are much lower than expected due to the poor performance of the devices. Despite low attention, the perovskite FETs are used in widespread applications on account of their unique opto-electrical properties. This review focuses on the previous works on perovskite FETs which are summarized into tables based on their structures and electrical properties. Further, this review focuses on the applications of perovskite FETs in photodetectors, phototransistors, light emitting FETs and memory devices. Moreover, this review highlights the challenges faced by the perovskite FETs to meet the current standards along with the future directions of these FETs. Overall, the review summarizes all the available information on existing perovskite FET works and their applications reported so far.

/pdf/review-on-perovskite-semiconductor-field-effect-transistors-2u1uvt94.pdf

Review on Perovskite Semiconductor Field–Effect Transistors and Their Applications

Abstract Metal halide perovskites are widely used in the preparation of photodetectors (PDs) due to their excellent photoelectric properties, tunable band gap, low cost, and rapid processing in solutions. Although 3D perovskite PDs exhibit exceptional performance, their practical applications are limited due to instability issues. Conversely, 2D perovskite PDs are gaining popularity due to their superior environmental stability. To produce efficient and stable perovskite‐based PDs, it is crucial to control the film formation process to achieve high‐quality perovskite films. This paper examines the impacts of perovskite film preparation process and crystallinity on the photoelectric properties of PDs and presents important observations regarding the crystallization and phase dynamics that occur during perovskite film formation. These insights have practical implications on the design and preparation of high‐performance and stable metal halide perovskite photodetectors, particularly in the domains of optical communications and imaging. They offer valuable guidance for next researchers and developers seeking to improve the functionality and marketability of photodetectors using perovskite films. 

Advances in Optical Imaging and Optical Communications Based on High‐Quality Halide Perovskite Photodetectors

Low-dimensional all-inorganic metal halide perovskite (AIMHP) materials, as a new class of nanomaterials, hold great promise for various optoelectronic devices. In the past few years, tremendous progress has been achieved in the development of efficient and stable AIMHP nanomaterials for optical property studies and related applications. Here, we offer a critical overview on the unique merits and the state-of-the-art design of AIMHP using different composition strategies. Then, the effects of material compositions, dimensionality, morphologies and structures on optical properties are summarized. We also comprehensively present recent advances in the development AIMHP nanomaterials for practical applications including solar cells, light-emitting diodes, lasers and photodetectors. Lastly, the critical challenges and future opportunities in this emerging field are highlighted.

Recent progress in all-inorganic metal halide nanostructured perovskites: Materials design, optical properties, and application

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Recent progress in all-inorganic metal halide nanostructured perovskites: Materials design, optical properties, and application