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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KB6S4(Cl3O4)2 by Materials Project

KB3S4O8Cl3(BCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve chloroborane molecules and two KB3S4O8Cl3 ribbons oriented in the (0, 0, 1) direction. In each KB3S4O8Cl3 ribbon, K1+ is bonded in a 6-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.43–3.57 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.81 Å. In the second B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the third B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. There are four inequivalent S+0.75+ sites. In the first S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one S+0.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+0.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5U2S4ICl8 by Materials Project

Cs5U2S4ICl8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S2-, one I1-, and seven Cl1- atoms. Both Cs–S bond lengths are 3.97 Å. The Cs–I bond length is 3.87 Å. There are a spread of Cs–Cl bond distances ranging from 3.51–3.90 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.87 Å. All Cs–Cl bond lengths are 3.61 Å. U6+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All U–S bond lengths are 2.80 Å. There are two shorter (2.68 Å) and two longer (2.78 Å) U–Cl bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U6+, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.07 Å. Both S–Cl bond lengths are 3.45 Å. I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+, one U6+, and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBa3Ga5(Se5Cl)2 by Materials Project

RbBa3Ga5(Se5Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.11 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Rb–Cl bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.99 Å. There are one shorter (3.13 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–4.04 Å. There are one shorter (3.12 Å) and one longer (3.19 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–4.01 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Ba–Cl bond lengths. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.44 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.45 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Ba2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Ba2+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Ba2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Ba2+, and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+, two Ba2+, and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Ba2+, and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Ba2+ and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+, three Ba2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+, three Ba2+, and two Ga3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to one Rb1+ and three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Rb1+ and three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReRu2(NCl)10 by Materials Project

ReCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hexachlororhenium molecules; four nitrogen molecules; and two RuN3Cl2 ribbons oriented in the (0, 1, 0) direction. In each RuN3Cl2 ribbon, Ru+4.50+ is bonded in a trigonal non-coplanar geometry to three N+0.60- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Ru–N bond length. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 3.32 Å. In the second N+0.60- site, N+0.60- is bonded in a bent 150 degrees geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent N+0.60- and one Cl1- atom. The Cl–Cl bond length is 1.99 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Chlorinated Donor Polymer Achieving High‐Performance Organic Solar Cells with a Wide Range of Polymer Molecular Weight

Abstract In the field of non‐fullerene organic solar cells (OSCs), compared to the rapid development of non‐fullerene acceptors, the progress of high‐performance donor polymers is relatively slow. The property and performance of donor polymers in OSCs are often sensitive to the molecular weight of the polymers. In this study, a chlorinated donor polymer named D18‐Cl is reported, which can achieve high performance with a wide range of polymer molecular weight. The devices based on D18‐Cl show a higher open‐circuit voltage ( V OC ) due to the slightly deeper energy levels and an outstanding short‐circuit current density ( J SC ) owing to the appropriate long periods of blend films and less ([6,6]‐phenyl‐C71‐butyric acid methyl ester) (PC 71 BM) in mixed domains, leading to the higher efficiency of 17.97% than those of the D18‐based devices (17.21%). Meanwhile, D18‐Cl can achieve high efficiencies (17.30–17.97%) when its number‐averaged molecular weight ( M n ) is ranged from 45 to 72 kDa. In contrast, the D18‐based devices only exhibit relatively high efficiencies in a narrow M n range of ≈70 kDa. Such property and performance make D18‐Cl a promising donor polymer for scale‐up and low‐cost production.

Zeng, Anping↗
DOE OSTI2022

Superhydrophobic Phosphonium Modified Robust 3D Covalent Organic Framework for Preferential Trapping of Charge Dispersed Oxoanionic Pollutants

Abstract Charge dispersed and less hydrophilic anionic pollutants are often difficult to be preferentially captured by common cationic framework materials. A gamma radiation modification approach is employed to anchor a superhydrophobic phosphonium‐containing coating on a robust crystalline 3D covalent organic framework (COF). By regulating the surface hydrophobicity, the prepared 3DCOF‐ g ‐VBPPh 3 Cl is endowed with a strong affinity for charge dispersed and less hydrophilic oxoanions, such as MnO 4 − , TcO 4 − and ReO 4 − , to surmount the Hofmeister bias, which much favors remediation of oxoanionic pollutants in complex aqueous systems. Batch and column experiments with 3DCOF‐g‐VBPPh 3 Cl in both tap water and simulated groundwater are performed, and rapid sequestration is achieved with removal efficacy up to 99.995%, record‐high distribution coefficient of 1.0 × 10 8 mL g −1 , and desirable priority over competing anions such as Cl − , SO 4 2− , HCO 3 − , and NO 3 − , confirming promise for remediation of charge dispersed anionic pollutants. Theoretical calculations reveal a mechanism of preferential capture based on electrostatic and dispersion interaction between charge dispersed anions and 3DCOF‐g‐VBPPh 3 Cl that effectively competes with solvation of the aqueous anions.

Wang, Yue↗
DOE OSTI2023

Sequential Deposition of Multicomponent Bulk Heterojunctions Increases Efficiency of Organic Solar Cells

Constructing tandem and multi-blend organic solar cells (OSCs) is an effective way to overcome the absorption limitations of conventional single-junction devices. However, these methods inevitably require tedious multilayer deposition or complicated morphology-optimization procedures. Herein, sequential deposition is utilized as an effective and simple method to fabricate multicomponent OSCs with a double-bulk heterojunction (BHJ) structure of the active layer to further improve photovoltaic performance. Two efficient donor-acceptor pairs, D18-Cl:BTP-eC9 and PM6:L8-BO, are sequentially deposited to form the D18-Cl:BTP-eC9/PM6:L8-BO double-BHJ active layer. In these double-BHJ OSCs, light absorption is significantly improved, and optimal morphology is also retained without requiring a more complicated morphology optimization involved in quaternary blends. Compared to the quaternary blend devices, energy loss (E loss ) is also reduced by rationally matching each donor with an appropriate acceptor. Consequently, the power conversion efficiency (PCE) is improved from 18.25% for D18-Cl:BTP-eC9 and 18.69% for PM6:L8-BO based binary blend OSCs to 19.61% for the double-BHJ OSCs. In contrast, a D18-Cl:PM6:L8-BO:BTP-eC9 quaternary blend of OSCs exhibited a dramatically reduced PCE of 15.83%. Finally, these results demonstrate that a double-BHJ strategy, with a relatively simple processing procedure, can potentially enhance the device performance of OSCs and lead to more widespread use.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unveiling the Morphological and Physical Mechanism of Burn–in Loss Alleviation by Ternary Matrix Toward Stable and Efficient All–Polymer Solar Cells

All–polymer solar cells (All–PSCs) are considered the most promising candidate in achieving both efficient and stable organic photovoltaic devices, yet the field has rarely presented an in–depth understanding of corresponding device stability while efficiency is continuously boosted via the innovation of polymer acceptors. Herein, a ternary matrix is built for all–PSCs with optimized morphology, improved film ductility and importantly, boosted efficiency and better operational stability than its parental binary counterparts, as a platform to study the underlying mechanism. The target system PQM–Cl:PTQ10:PY–IT (0.8:0.2:1.2) exhibits an alleviated burn–in loss of morphology and efficiency under light soaking, which supports its promoted device lifetime. The comprehensive characterizations of fresh and light–soaked active layers lead to a clear illustration of opposite morphological and physical degradation direction of PQM–Cl and PTQ10, thus resulting in a delicate balance at the optimal ternary system. Specifically, the enlarging tendency of PQM–Cl and shrinking preference of PTQ10 in terms of phase separation leads to a stable morphology in their mixing phase; the hole transfer kinetics of PQM–Cl:PY–IT host is stabilized by incorporating PTQ10. Finally, this work succeeds in reaching a deep insight into all–PSC's stability promotion by a rational ternary design, which booms the prospect of gaining high–performance all–PSCs.

14 SOLAR ENERGY↗
DOE OSTI2024

Halogenated Dibenzo[ f , h ]quinoxaline Units Constructed 2D‐Conjugated Guest Acceptors for 19% Efficiency Organic Solar Cells

Abstract Halogenation of Y‐series small‐molecule acceptors (Y‐SMAs) is identified as an effective strategy to optimize photoelectric properties for achieving improved power‐conversion‐efficiencies (PCEs) in binary organic solar cells (OSCs). However, the effect of different halogenation in the 2D‐structured large π‐fused core of guest Y‐SMAs on ternary OSCs has not yet been systematically studied. Herein, four 2D‐conjugated Y‐SMAs (X‐QTP‐4F, including halogen‐free H‐QTP‐4F, chlorinated Cl‐QTP‐4F, brominated Br‐QTP‐4F, and iodinated I‐QTP‐4F) by attaching different halogens into 2D‐conjugation extended dibenzo[ f , h ]quinoxaline core are developed. Among these X‐QTP‐4F, Cl‐QTP‐4F has a higher absorption coefficient, optimized molecular crystallinity and packing, suitable cascade energy levels, and complementary absorption with PM6:L8‐BO host. Moreover, among ternary PM6:L8‐BO:X‐QTP‐4F blends, PM6:L8‐BO:Cl‐QTP‐4F obtains a more uniform and size‐suitable fibrillary network morphology, improved molecular crystallinity and packing, as well as optimized vertical phase distribution, thus boosting charge generation, transport, extraction, and suppressing energy loss of OSCs. Consequently, the PM6:L8‐BO:Cl‐QTP‐4F‐based OSCs achieve a 19.0% efficiency, which is among the state‐of‐the‐art OSCs based on 2D‐conjugated Y‐SMAs and superior to these devices based on PM6:L8‐BO host (17.70%) and with guests of H‐QTP‐4F (18.23%), Br‐QTP‐4F (18.39%), and I‐QTP‐4F (17.62%). The work indicates that halogenation in 2D‐structured dibenzo[ f , h ]quinoxaline core of Y‐SMAs guests is a promising strategy to gain efficient ternary OSCs.

14 SOLAR ENERGY↗
DOE OSTI2026

Hybrid Ionomer-Free Porous Transport Electrodes With Catalyst Coated Membranes for Enhanced Water Electrolysis

To promote industrial uptake of clean hydrogen production technologies such as polymer electrolyte membrane (PEM) water electrolyzers, advancements in catalyst layer (CL) morphology are required. We demonstrate how improved electrochemical performance can be achieved when using an ionomer free porous transport electrode (PTE) coupled with a traditional catalyst coated membrane (CCM) assembly in PEM water electrolyzers. Notably, we reveal that the superior performance achieved when utilizing a hybrid PTE and CCM assembly is due to enhanced ohmic performance caused by optimal contact with both the porous transport layer (PTL) and PEM interfaces. Using operando neutron radiography, we demonstrate that configurations utilizing a CCM resulted in more rapid water replenishment to reaction sites, indicating enhanced membrane hydration beneficial for performance. This enhanced membrane hydration coupled with improved contact area at the PEM-catalyst layer (CL) and PTL-CL interfaces was revealed through the reduced ohmic overpotentials of the hybrid PTE-CCM design, which achieved the lowest ohmic overpotential of 431 mV at 2000 mA cm−2. While the average in-plane water distributions are generally similar between cell configurations, we reveal that utilizing a PTE configuration promotes a more homogenous water distribution near the CL-membrane interface due to enhanced catalyst utilization.

Seip, Tess [ORNL] (ORCID:0000000232740594)↗
DOE OSTI2020

High Compression‐Induced Conductivity in a Layered Cu–Br Perovskite

Abstract We show that the onset pressure for appreciable conductivity in layered copper‐halide perovskites can decrease by ca. 50 GPa upon replacement of Cl with Br. Layered Cu–Cl perovskites require pressures >50 GPa to show a conductivity of 10 −4 S cm −1 , whereas here a Cu–Br congener, (EA) 2 CuBr 4 (EA=ethylammonium), exhibits conductivity as high as 2×10 −3 S cm −1 at only 2.6 GPa, and 0.17 S cm −1 at 59 GPa. Substitution of higher‐energy Br 4p for Cl 3p orbitals lowers the charge‐transfer band gap of the perovskite by 0.9 eV. This 1.7 eV band gap decreases to 0.3 eV at 65 GPa. High‐pressure X‐ray diffraction, optical absorption, and transport measurements, and density functional theory calculations allow us to track compression‐induced structural and electronic changes. The notable enhancement of the Br perovskite's electronic response to pressure may be attributed to more diffuse Br valence orbitals relative to Cl orbitals. This work brings the compression‐induced conductivity of Cu‐halide perovskites to more technologically accessible pressures.

Jaffe, Adam↗
DOE OSTI2024

Antiferromagnetic Ordering in A One‐Dimensional Organic Copper Chloride Hybrid Insulator

Abstract Low dimensional (LD) organic metal halide hybrids (OMHHs) have recently emerged as new generation functional materials with exceptional structural and property tunability. Despite the remarkable advances in the development of LD OMHHs, optical properties have been the major functionality extensively investigated for most of LD OMHHs developed to date, while other properties, such as magnetic and electronic properties, remain significantly under‐explored. Here, we report for the first time the characterization of the magnetic and electronic properties of a 1D OMHH, organic‐copper (II) chloride hybrid (C 8 H 22 N 2 )Cu 2 Cl 6 . Owing to the antiferromagnetic coupling between Cu atoms through chloride bridges in 1D [Cu 2 Cl 6 2− ] ∞ chains, (C 8 H 22 N 2 )Cu 2 Cl 6 is found to exhibit antiferromagnetic ordering with a Néel temperature of 24 K. The two‐terminal (2T) electrical measurement on a (C 8 H 22 N 2 )Cu 2 Cl 6 single crystal reveals its insulating nature. This work shows the potential of LD OMHHs as a highly tunable quantum material platform for spintronics.

Islam, Md Sazedul↗
DOE OSTI2025

Hydrolysis of Polyamide 6 to ε‐Caprolactam over Titanium Dioxide

Polyamides (PAs) are an important component of discarded textiles and food packaging. Chemical recycling can recover PA monomers, enabling repolymerization to produce virgin-grade PA. However, contemporary PA chemical recycling methods employ homogeneous catalysts that are hard to separate. Anatase TiO 2 is reported as a catalyst for PA6 hydrolysis at 270 °C for 0.5 h, achieving a maximum ε-caprolactam (CL) yield of 81% (limited by thermodynamic equilibrium). The CL yield decreases upon catalyst reuse, due to loss of catalyst surface area induced by significant changes in catalyst crystallinity and texture. Pretreating the catalyst hydrothermally stabilizes it against morphological changes, yielding repeatable CL yields. Altogether, this study discloses a heterogeneous catalyst capable of producing repeatable equilibrium CL yields via PA6 hydrolysis under industrially relevant reaction temperatures and times (<3 h, 250–330 °C).

depolymerization↗
DOE OSTI2021

Noncovalent Immobilization of Pentamethylcyclopentadienyl Iridium Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation

The attachment of molecular catalysts to conductive supports for the preparation of solid-state anodes is important for the development of devices for electrocatalytic water oxidation. The preparation and characterization of three molecular cyclopentadienyl iridium(III) complexes, Cp*Ir(1-pyrenyl(2-pyridyl)ethanolate-κO,κN)Cl (1) (Cp* = pentamethylcyclopentadienyl), Cp*Ir(diphenyl(2-pyridyl)methanolate-κO,κN)Cl (2), and [Cp*Ir(4-(1-pyrenyl)-2,2'-bipyridine)Cl]Cl (3), as precursors for electrochemical water oxidation catalysts, are reported. These complexes contain aromatic groups that can be attached via noncovalent π-stacking to ordered mesoporous carbon (OMC). The resulting iridium-based OMC materials (Ir-1, Ir-2, and Ir-3) were tested for electrocatalytic water oxidation leading to turnover frequencies (TOFs) of 0.9–1.6 s -1 at an overpotential of 300 mV under acidic conditions. The stability of the materials is demonstrated by electrochemical cycling and X-ray absorption spectroscopy analysis before and after catalysis. Theoretical studies on the interactions between the molecular complexes and the OMC support provide insight onto the noncovalent binding and are in agreement with the experimental loadings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Uptake behavior of arsenic and selenium with sulfur-based extraction chromatography resins in HCl and HNO 3 media

Here, the uptake behavior of 73 As and 75 Se was studied in HCl and HNO3 media with CL resin, ethanethiol resin and dimethyl sulfide resin. In HCl solutions, there was high extraction of selenium on CL resin and ethanethiol resin but lower uptake on dimethyl sulfide resin; arsenic was only extracted by CL resin. From HNO 3 , selenium was extracted only by ethanethiol resin and CL resin and there was no uptake of arsenic on any resin. While the sulfur-based resins have high selenium uptake and selectivity, column separations are challenging due to the chemical instability of these resins.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Machine learning-enhanced design of lead-free halide perovskite materials using density functional theory

The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at predicting innovative halide perovskite materials that hold promise for use in photovoltaic applications. The seven newly predicted materials are as follows: CsMnCl 4 , Rb 3 Mn 2 Cl 9 , Rb 4 MnCl 6 , Rb 3 MnCl 5 , RbMn 2 Cl 7 , RbMn 4 Cl 9 , and CsIn 2 Cl 7 . The predicted compounds are first screened using a machine learning approach, and their validity is subsequently verified through density functional theory calculations. CsMnCl 4 is notable among them, displaying a bandgap of 1.37 eV, falling within the Shockley-Queisser limit, making it suitable for photovoltaic applications. Here, through the integration of machine learning and density functional theory, this study presents a methodology that is more effective and thorough for the discovery and design of materials.

36 MATERIALS SCIENCE↗