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45 items found (0 items not approved), displaying 1 to 10.[First/Prev] 1, 2, 3, 4, 5 [Next/Last]

Instruments / Technical Area	Publication Details	Published
I19-Small Molecule Single Crystal Diffraction	A low-symmetry monothiatruxene-based hole transport material for planar n–i–p perovskite solar cells with 18.9% efficiency Ellie Tanaka , Gyu Min Kim , Michał R. Maciejczyk , Ayumi Ishii , Gary S. Nichol , Tsutomu Miyasaka , Neil Robertson Journal Of Materials Chemistry C 131 DOI: 10.1039/D3TC00119A Diamond Proposal Number(s): [22240] Open Access Show Abstract ▼ Abstract: Hole transport materials (HTMs) based on truxene cores have emerged as promising candidates in recent years. They are noted by properties such as higher hole mobility and higher glass transition temperature than the 2,2′,7,7′-tetrakis (N,N-di-p-methoxyphenamine)-9,9′-spirobiflourene (spiro-MeOTAD), as well as good hydrophobicity and energy alignment. Truxene derivatives have been studied for application in transistors, OLEDs, lasers, supercapacitors, etc., however, there are only a few studies on their use as HTMs in perovskite solar cells (PSCs). In this study, we synthesised a novel small organic molecule HTM with a monothiatruxene (TrxS) core, namely TrxS-2MeOTAD, and characterised its basic properties and ability as an HTM in n–i–p planar PSCs. The TrxS-2MeOTAD showed suitable electrochemical, optical, structural and thermal properties for an HTM, such as a relatively high glass transition temperature (145 °C) and stable amorphous nature when deposited as films. The PSCs using TrxS-2MeOTAD achieved 18.9% power conversion efficiency (PCE) compared to the reference spiro-MeOTAD at 19.3% PCE. The unencapsulated TrxS-2MeOTAD devices showed better operational stability than spiro-MeOTAD, with a 1.5 times longer lifetime under constant AM1.5G illumination. Our results suggest that small molecules based on the TrxS core can be a promising direction for the development of alternative HTMs.	Mar 2023
I15-Extreme Conditions	Re-entrant relaxor ferroelectric behaviour in Nb-doped BiFeO 3 –BaTiO 3 ceramics Ziqi Yang , Bing Wang , Thomas Brown , Steven J. Milne , Antonio Feteira , Andreas Wohninsland , Kodumudi V. Lalitha , Yizhe Li , David A. Hall Journal Of Materials Chemistry C 26 DOI: 10.1039/D2TC04702K Diamond Proposal Number(s): [24144] Open Access Show Abstract ▼ Abstract: BiFeO3-BaTiO3 (BF-BT) solid solutions exhibit great promise as the basis for high temperature piezoelectric transducers and energy storage dielectrics, but the fundamental mechanisms governing their functional properties require further clarification. In the present study, both pure and niobium-doped 0.7BF-0.3BT ceramics are synthesized by solid state reaction and their structure-property relationships are systematically investigated. It is shown that substituting a low concentration of Ti with Nb at a level of 0.5 at% increases the resistivity of BF-BT ceramics and facilitates ferroelectric switching at high electric field levels. Stable planar piezoelectric coupling factor values are achieved with a variation from 0.35 to 0.45 over the temperature range from 100 to 430 °C. In addition to the ferroelectric-paraelectric phase transformation at the Curie point (~ 430 °C), a frequency-dependent relaxation of the dielectric permittivity and associated loss peak are observed over the temperature range from -50 to +150 °C. These effects are correlated with anomalous enhancement of the remanent polarization and structural (rhombohedral) distortion with increasing temperature, indicating the occurrence of a re-entrant relaxor ferroelectric transformation on cooling. The results of the study provide new insight into the thermal evolution of structure and the corresponding functional properties in BF-BT and related solid solutions.	Jan 2023
B16-Test Beamline	Ultra-fast low temperature scintillation and X-ray luminescence of CsPbCl 3 crystals V. B. Mykhaylyk , M. Rudko , H. Kraus , V. Kapustianyk , V. Kolomiets , N. Vitoratou , Y. Chornodolskyy , A. S. Voloshinovskii , L. Vasylechko Journal Of Materials Chemistry C 10 DOI: 10.1039/D2TC04631H Diamond Proposal Number(s): [31228] Open Access Show Abstract ▼ Abstract: Halide perovskites recently emerged as promising materials for the detection of ionising radiation. Single crystals of halide perovskites exhibit very fast and bright scintillation when cooled and may outperform the best modern scintillators at temperatures below 100 K. In this work we report on low-temperature scintillation properties of CsPbCl3 single crystals, grown using the Bridgeman method. The temperature dependences of the luminescence and decay kinetics were studied using X-ray excitation. At low temperatures, the crystal exhibits an intense narrow-band emission at about 420 nm with very fast decay kinetics. This emission, of which a characteristic feature is the strong thermal quenching, is attributed to the radiative decays of bound and trapped excitons. The fast, middle, and slow decay time constants obtained from a fit of a sum of exponential functions to the decay curve at 10 K are 0.1, 1 and 11 ns, respectively. The scintillation light yield of CsPbCl3 at 7 K measured at excitation with α-particles from an 241Am source is estimated to be 140 ± 15% of a reference LYSO-Ce crystal and 19000 ± 2000 ph per MeV under 14 keV X-ray excitation at 10 K. It is concluded that owing to a reduced amplitude of the slow decay component, CsPbCl3 exhibits an ultra-fast scintillation response that is superior to that of other halide perovskites. The combination of sub-nanosecond response time and the encouraging light yield has the potential of establishing this material as first choice for scintillation applications that rely on prompt detector response at cryogenic temperatures.	Dec 2022
B23-Circular Dichroism	Engineering the sign of circularly polarized emission in achiral polymer – chiral small molecule blends as a function of blend ratio Li Wan , Jessica Wade , Xuhua Wang , Alasdair J. Campbell , Matthew J. Fuchter Journal Of Materials Chemistry C 10, 5168 - 5172 DOI: 10.1039/D1TC05403A Diamond Proposal Number(s): [29153] Show Abstract ▼ Abstract: Circularly polarized organic light-emitting diodes (CP-OLEDs) that demonstrate both state-of-the-art efficiency and strongly circularly polarized (CP) electroluminescence have proved a considerable technical challenge. Furthermore, multiple factors – from film thickness to device structure – have been shown to influence the sign of the emitted CP light, independent of the handedness (absolute stereochemistry) of the chiral emitter. Here we report CP-OLEDs using a blend of poly(9,9-dioctylfluorene-alt-bithiophene) (F8T2) and a chiral small molecule additive (1-aza[6]helicene, aza[6]H). We demonstrate CP-OLEDs with an impressive electroluminescence dissymmetry (gEL) > 0.3 and a current efficiency of 0.53 cd A−1 and brightness of 3023 cd m−2. While at low aza[6]H loadings, F8T2 blends are consistent with previous observations of CP dissymetric inversion as a function of film thickness/excitation mode, a higher loading of aza[6]H (∼40 wt%) removes such dependencies while retaining excellent g-factors. The materials disclosed will allow for further mechanistic studies of chiral polymeric materials and provide new opportunities for chiroptical optimisation in films and devices.	Mar 2022
I19-Small Molecule Single Crystal Diffraction	Organic–inorganic hybrid metallic conductors based on bis(ethylenedithio)tetrathiafulvalene cations and antiferromagnetic oxalate-bridged copper(ii) dinuclear anions Bin Zhang , Yan Zhang , Zheming Wang , Dongwei Wang , Deliang Yang , Zengqiang Gao , Guangcai Chang , Yanjun Guo , Takehiko Mori , Zhijuan Zhao , Fen Liu , Qiaolian Li , Daoben Zhu Journal Of Materials Chemistry C 10, 2845 - 2852 DOI: 10.1039/D1TC04305F Show Abstract ▼ Abstract: The organic–inorganic hybrid β′′-(BEDT-TTF)3[Cu2(μ–C2O4)(C2O4)2(CH3OH)(H2O)] (BEDT-TTF = bis(ethylenedithio)tetrathia-fulvalene) composed of a BEDT-TTF donor and the oxalate-bridged binuclear anion [Cu2(μ–C2O4)(C2O4)2(CH3OH)(H2O)]2− has been obtained by electrocrystallization. It crystallizes in the triclinic P[1 with combining macron] space group with cell parameters of a = 7.4803(3) Å, b = 9.3547(3) Å, c = 18.6711(7) Å, α = 95.797(3)°, β = 90.974(3)°, γ = 93.508(3)°, V = 1297.06(8) Å3, and Z = 1 at 100 K. The donor arrangement belongs to the β′′ phase. From the TTF core bond lengths and Raman spectroscopy, the oxidation state of BEDT-TTF is assigned to ∼ + 2/3. CH3OH or H2O molecules bond to the metal atoms at the apical position of the square pyramid with an occupancy of 0.5. A supramolecular square lattice forms through hydrogen bonds between the antiferromagnetic binuclear anions in the anion sheet. From the band structure at 100 K, metallic conductivity is expected, which agrees with four-probe conductivity measurements: its conductivity is 11.5 S cm−1 at room temperature, increases to 160 S cm−1 at 7.6 K, and then decreases to 150 S cm−1 at 2 K. From magnetic measurements, there is no long-range magnetic ordering, which is confirmed by specific heat measurements.	Feb 2022
I15-Extreme Conditions	Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8) Daniel Díaz-Anichtchenko , Robin Turnbull , Enrico Bandiello , Simone Anzellini , Srungarpu Nagabhusan Achary , Daniel Errandonea Journal Of Materials Chemistry C 43 DOI: 10.1039/D1TC02901K Diamond Proposal Number(s): [21610] Show Abstract ▼ Abstract: The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory are in close agreement. The main result of this work is that α-Cu3V2O8 undergoes a pressure-induced chemical decomposition into CuO and V2O5 at a modest pressure of ∼1.35 GPa according to the experimental observations, and at ∼2.45 GPa according to the calculations. The decomposition is investigated with enthalpy calculations and one of the main driving factors is the stability of the octhedral oxygen-coordination of the metal atoms in the decompositon products. Additionally, we determine the bulk modulus of α-Cu3V2O8 to be the lowest of all known vanadates, at 52(2) GPa, due to its crystal structure, and determine the corresponding isothermal compressibility tensor.	Sep 2021
	Latest directions in p-type transparent conductor design Joe Willis , David O. Scanlon Journal Of Materials Chemistry C 411 DOI: 10.1039/D1TC02547C Open Access Show Abstract ▼ Abstract: Transparent conducting materials (TCMs) are crucial in the operation of modern opto-electronic devices, combining the lucrative properties of optical transparency and electronic conductivity. More than ever we rely on display and touch screens, energy efficient windows and solar cells in our day to day lives. The market for transparent electronics is projected to surpass $3.8 billion by 2026 as the automotive industry seek to incorporate pop-up displays into driver windshields, and the prospect of touch-enabled transparent displays challenges the traditional mouse and keyboard mode of computer operation. However, these new technologies rely heavily on the development of high performance p-type TCMs, a task that has posed a significant challenge to researchers for decades. This review will cover the basic theory and design principles of transparent conductors, followed by an overview of early p-type TCMs and their shortcomings. We discuss the impact of high-throughput screening studies on materials discovery and critically assess the family of p-type halide perovskites that emerged from these, ruling them as unsuitable candidates for high-performance applications. We find that phosphides, selenides, tellurides and halides are the most promising emerging materials, capable of achieving greater valence band dispersion than traditional oxides, and we discuss the challenges facing these more exotic systems. The smorgasbord of materials presented in this review should guide experimental and computational scientists alike in the next phase of p-type transparent conductor research.	Aug 2021
B07-C-Versatile Soft X-ray beamline: Ambient Pressure XPS and NEXAFS I09-Surface and Interface Structural Analysis	Understanding ultrafast charge transfer processes in SnS and SnS 2 : using the core hole clock method to measure attosecond orbital-dependent electron delocalisation in semiconducting layered materials Freddy E. Oropeza , Mariam Barawi , Elena Alfonso Gonzalez , Víctor A. De La Pena O'Shea , Juan F. Trigo , Cecilia Guillén , Fernan Saiz , Ignacio J. Villar-Garcia Journal Of Materials Chemistry C 7 DOI: 10.1039/D1TC02866A Diamond Proposal Number(s): [21754, 22365] Show Abstract ▼ Abstract: SnS and SnS2 are earth abundant layered semiconductors that owing to their optoelectronic properties have been proposed as materials for different photovoltaic, photosensing and photocatalytic applications. The intrinsic efficiency of these materials for such applications is driven by their charge transfer dynamics, which in turn depend on their electronic structure and the interaction of the molecular orbitals involved in the charge transfer process. In this publication, we provide a step-by-step description of the use of the core hole clock method to obtain orbital dependent charge transfer times for SnS2 and SnS down to the attosecond time scale. We use both S 1s and Sn 3d core holes, with natural core hole lifetimes of 1.3 fs and 300 as, as time references to obtain a complete picture of electron delocalisation times across the conduction band of both materials. Ultrafast electron delocalisation times, lower than 5 femtoseconds and as low as tens of attoseconds, are measured for electrons excited to the unoccupied molecular orbitals of both materials. SnS delocalisation times are found to be shorter than those for SnS2 for all probed molecular orbitals, with delocalisation times being more than an order of magnitude shorter for higher lying molecular orbitals. DFT calculations show that charge transfer dynamics are strongly influenced by the interlayer interaction within these materials. The slower delocalisation of electrons in SnS2 can be linked to the restricted out of plane spatial dispersion of the molecular orbitals in the conduction band and consequent limitation of the electron delocalisation pathways. The results presented in this paper highlight the high potential of combining the core hole clock method with high-level DFT calculations to study orbital dependent charge transfer in semiconductor materials for optoelectronic applications down to the attosecond scale.	Jul 2021
I10-Beamline for Advanced Dichroism	Switching of the mechanism of charge transport induced by phase transitions in tunnel junctions with large biomolecular cages Nipun Kumar Gupta , Rupali Reddy Pasula , Senthil Kumar Karuppannan , Zhang Ziyu , Anton Tadich , Bruce Cowie , Dong-Chen Qi , Peter Bencok , Sierin Lim , Christian A. Nijhuis Journal Of Materials Chemistry C 446 DOI: 10.1039/D0TC05773H Diamond Proposal Number(s): [22157] Open Access Show Abstract ▼ Abstract: Tunnel junctions based on Fe storing globular proteins are an interesting class of biomolecular tunnel junctions due to their tunable Fe ion loading, symmetrical structure and thermal stability, and are therefore attractive to study the mechanisms of charge transport (CT) at the molecular level. This paper describes a temperature-induced change in the CT mechanism across junctions with large globular (∼25 nm in diameter) E2-proteins bioengineered with Fe-binding peptides from ferritin (E2-LFtn) to mineralise Fe ions in the form of iron oxide nanoparticles (NPs) inside the protein's cavity. The iron oxide NPs provide accessible energy states that support high CT rates and shallow activation barriers. Interestingly, the CT mechanism changes abruptly, but reversibly, from incoherent tunnelling (which is thermally activated) to coherent tunnelling (which is activationless) across the E2-LFtn-based tunnel junctions with the highest Fe ion loading at a temperature of 220–240 K. During this transition the current density across the junctions increases by a factor of 13 at an applied voltage of V = −0.8 V. X-ray absorption spectroscopy indicates that the iron oxide NPs inside the E2-LFtn cages undergo a reversible phase transition; this phase transition opens up new a tunnelling pathway changing the mechanism of CT from thermally activated to activationless tunnelling despite the large size of the E2-LFtn and associated distance for tunnelling.	Mar 2021
I07-Surface & interface diffraction	Electron spin as fingerprint for charge generation and transport in doped organic semiconductors Alberto Privitera , Ross Warren , Giacomo Londi , Pascal Kaienburg , Junjie Liu , Andreas Sperlich , Andreas E. Lauritzen , Oliver Thimm , Arzhang Ardavan , David Beljonne , Moritz Riede Journal Of Materials Chemistry C 210 DOI: 10.1039/D0TC06097F Diamond Proposal Number(s): [20426] Open Access Show Abstract ▼ Abstract: We use the electron spin as a probe to gain insight into the mechanism of molecular doping in a p-doped zinc phthalocyanine host across a broad range of temperatures (80–280 K) and doping concentrations (0–5 wt% of F6-TCNNQ). Electron paramagnetic resonance (EPR) spectroscopy discloses the presence of two main paramagnetic species distinguished by two different g-tensors, which are assigned based on density functional theory calculations to the formation of a positive polaron on the host and a radical anion on the dopant. Close inspection of the EPR spectra shows that radical anions on the dopants couple in an antiferromagnetic manner at device-relevant doping concentrations, thereby suggesting the presence of dopant clustering, and that positive polarons on the molecular host move by polaron hopping with an activation energy of 5 meV. This activation energy is substantially smaller than that inferred from electrical conductivity measurements (∼233 meV), as the latter also includes a (major) contribution from charge-transfer state dissociation. It emerges from this study that probing the electron spin can provide rich information on the nature and dynamics of charge carriers generated upon doping molecular semiconductors, which could serve as a basis for the design of the next generation of dopant and host materials.	Feb 2021

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