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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Confinement of 1D Chain and 2D Layered CuI Modules in K-INA-R Frameworks via Coordination Assembly: Structure Regulation and Semiconductivity Tuning

Herein, we present a new series of CuI-based hybrid materials with tunable structures and semiconducting properties. Furthermore, the CuI inorganic modules can be tailored into a one-dimensional (1D) chain and two-dimensional (2D) layer and confined/stabilized in coordination frameworks of potassium isonicotinic acid (HINA) and its derivatives (HINA-R, R = OH, NO 2 , and COOH). The resulting CuI-based hybrid materials exhibit interesting semiconducting behaviors associated with the dimensionality of the inorganic module; for instance, the structures containing the 2D-CuI module demonstrate significantly enhanced photoconductivity with a maximum increase of five orders of magnitude compared to that of the structures containing the 1D-CuI module. They also represent the first CuI-bearing hybrid chemiresistive gas sensors for NO 2 with boosted sensing performance and sensitivity at multiple orders of magnitude over that of the pristine CuI. Particularly, the sensing ability of CuI-K-INA containing both 1D- and 2D-CuI modules is comparable to those of the best NO 2 chemiresistors reported thus far.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

BiCuI 4 (Pyridine) 5 a neutral ligand-supported compound of BiI 3 and CuI

Reaction of equimolar pyridine (Py) solutions BiI 3 and CuI produces the Py-supported 1:1 bimetallic complex BiCuI 4 (Py) 5 in quantitative yield. The title complex is only the second neutral complex to feature Cu–I–Bi bridging and shows an octahedral trans-[BiI 4 (Py) 2 ] unit joined to a distorted tetrahedral CuI(Py) 3 unit by an iodide bridge. The complex shows low thermal stability, decomposing under modest heating or vacuum to produce a mixture of BiI 3 and CuI. Thus, it is a potential entry/precursor to BiI 3 /CuI chemistry. Natural Localized Molecular Orbital (NLMO) calculations were performed to analyze the nature of the Cu–I–Bi bonds, revealing that the title compound lies on the cusp of being [Cu(Py) 3 ] + [BiI 4 (Py) 2 ] – . Diffuse reflectance spectroscopy measurements show a strong absorption band with an optical bandgap energy of 1.94 eV. Theoretical density of states (DOS) and time-dependent density functional theory (TD-DFT) experiments to map the electronic structure assign the primary electronic transition as a mixed halide/metal-to-ligand charge transfer between Cu–I–Bi donor orbitals and Py π* acceptor orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Family of Robust and Strongly Luminescent CuI-Based Hybrid Networks Made of Ionic and Dative Bonds

The CuI-derived inorganic–organic hybrid compounds are considered as promising phosphors for the lighting industry. Herein, exploiting N-monoalkylated hexaminium salts, [R-HMTA]X (R = Me, Et, Pr, and propargyl; X = Cl and I), as multibridging ligands, we have designed and synthesized a unique class of one-dimensional and two-dimensional hybrid CuI-materials. The reactions of these salts with CuI give rise to All-in-One (AIO) type compounds combining ionic and dative bonds between inorganic and organic components. The latter is formed by structurally unique inorganic [Cu x I y ] (y–x)– clusters, chains, or sheets interconnected through [R-HMTA] + cations via multiple Cu–N bonds. The so-designed compounds at ambient temperature exhibit tunable luminescence spanning from deep blue to red color (λ em = 430–625 nm) with microsecond lifetimes and the quantum efficiency of up to 78%. Remarkably, the AIO materials feature nontrivial excitation- (ED) and temperature-dependent (TD) luminescence, allowing their emission color to be finely adjusted from deep blue to red through changing the excitation wavelength and/or temperature. Based on the TD emission spectroscopy and theoretical calculations, a possible mechanism of the luminescence has been proposed. In conclusion, the very interesting luminescence characteristics coupled with good thermal and photostability render these AIO hybrid materials possible candidates for applications in energy-efficient lighting devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuI sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.67 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is lead oxide-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CuI sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.69 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cu1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is lead oxide-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three CuI sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are one shorter (2.61 Å) and three longer (2.68 Å) I–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CuI ribbons oriented in the (0, 0, 1) direction. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent I1- atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Cu–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.62 Å) Cu–I bond lengths. I1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.70 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. I1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Zincblende, Sphalerite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing CuI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–I bond lengths are 2.86 Å. I1- is bonded to six equivalent Cu1+ atoms to form a mixture of edge and corner-sharing ICu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanistic Transformation of CuI Nanoparticles Into Oxidation‐Resistant 2D Copper Nanoplates

Unconventional phase transformations reveal new crystallization mechanisms, yet direct observation of such pathways during nanoscale solution-phase synthesis remains challenging. This study uncovers an atypical growth process in which thermodynamically stable CuI nanoparticles (NPs) transform into high-energy 2D Cu plates. Using a combination of in situ transmission electron microscopy, ex situ structural analysis, and density functional theory calculations shows that the formation of structural defects induced by hexadecylamine and chloride ions facilitates the transformation by promoting surface iodine vacancies. The resulting Cu{111} nanoplates, with ultrathin thicknesses (≈4 nm) and exceptionally high aspect ratios (≈450), display enhanced oxidation resistance and long-term stability under ambient conditions. This resistance is attributed to the close-packed {111} facets, which suppress chemical oxidation even after extended exposure to air over 100 days. These findings provide new insights into non-classical crystallization pathways in metal nanomaterials and suggest a versatile approach for preparing oxidation-resistant, structurally defined Cu nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Copper iodide nanoparticles as a hole transport layer to CdTe photovoltaics: 5.5 % efficient back-illuminated bifacial CdTe solar cells

We report the role of copper iodide (CuI) nanoparticles (NPs) as a hole transport layer (HTL) in cadmium sulfide/cadmium telluride (CdS/CdTe) photovoltaics. These CuI NPs were prepared using solution processing at room temperature and used to fabricate monofacial and bifacial CdTe solar cells with different back contacts. Using CuI/Au as the back contact, the device efficiency reached to 14.8% with outstanding fill factor (FF) of 79.2%. Replacing the gold (Au) electrode with sputtered transparent indium tin oxide (ITO), a CuI/ITO back contact yielded photoconversion efficiencies (PCEs) of 11.6% and 5.5% under front and back illumination respectively. Bifacial devices (CdTe/ITO) without the CuI NP HTL have an efficiency of 7.0% and 1.0% for front and back illumination, respectively. For CuI/ITO, a current collection of 12.0 mAcm -2 was observed upon back illumination which significantly improved over an ITO-only back contact (5.0 mAcm -2 ). The PCE obtained from back illumination was enhanced when using CuI NPs as the HTL due to the reduced back barrier height, and improved back interface as determined by temperature dependent current vs. voltage characteristics and impedance spectroscopy analysis. The improvement in device performance of the bifacial configuration is a significant step forward toward realizing thin film photovoltaic modules which harvest energy incident on the rear of the module.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Two-Dimensional Copper Iodide-Based Inorganic–Organic Hybrid Semiconductors: Synthesis, Structures, and Optical and Transport Properties

A group of copper iodide-based hybrid semiconductors with the general formula of 2D-CuI(L) 0.5 (L = organic ligands) are synthesized and structurally characterized. All compounds are two-dimensional (2D) networks made of one-dimensional (1D) copper iodide staircase chains that are interconnected by bidentate nitrogen-containing ligands. Results from optical absorption and emission experiments and density functional theory (DFT) calculations reveal that their photoluminescence (PL) can be systematically tuned by adjusting the lowest unoccupied molecular orbital (LUMO) energies of the organic ligands. Charge carrier transport measurements were carried out for the first time on single crystals of selected 2D-CuI(L) 0.5 structures, and the results show that they possess p-type conductivity with a Hall mobility of ~1 cm 2 V -1 s -1 for 2D-CuI(pm) 0.5 and 0.13 cm 2 V -1 s -1 for 2D-CuI(pz) 0.5 , respectively. These values are comparable to or higher than the mobilities of typical highly luminescent organic semiconductors. Finally, this work suggests that robust, high-dimensional copper iodide hybrid semiconductors are promising candidates to be considered as a new type of emissive layer for light-emitting diode (LED) devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nanohybrid of Cu2O-Ti3C2Tx as a Silver-Free MXene Sorbent for Iodine Gas Capture from Nuclear Waste

The capture of volatile radioiodine from nuclear fuel reprocessing off-gas streams remains a critical challenge due to the high volatility, long half-life of 129I, and biological uptake of iodide from the environment. Although silver-based sorbents provide strong iodine chemisorption, their high cost and regulatory classification as mixed radioactive-hazardous waste motivate the development of alternative materials. Here, we report a silver-free Cu2O-Ti3C2Tx MXene hybrid for iodine gas capture at 150 °C. Structural and compositional analyses confirm the formation of Cu2O nanoparticles on Ti3C2Tx nanosheets and their subsequent conversion to thermodynamically stable CuI upon static iodine gas exposure, achieving an iodine mass loading of up to 1115 mg/g. These results demonstrate the potential of Cu2O-Ti3C2Tx MXene as a copper-based alternative to silver sorbents for elevated-temperature iodine gas capture.

iodine gas capture↗