Lattice Anharmonicity of Stereochemically Active Lone Pairs Controls Thermochromic Band Gap Reduction of PbVO3Cl

Dang, U; Zaheer, W.; Zhou, W.; Kandel, A.; Orr, M.; Schwenz, R.; Laurita, G.; Banerjee, S.; Macaluso, R.

doi:10.1021/acs.chemmater.0c02342

Lattice Anharmonicity of Stereochemically Active Lone Pairs Controls Thermochromic Band Gap Reduction of PbVO3Cl

Journal Article · 01 January 2022 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.0c02342· OSTI ID:1690146

Dang, U; Zaheer, W.; Zhou, W.; Kandel, A.; Orr, M.; Schwenz, R.; Laurita, G.; Banerjee, S.; Macaluso, R.

Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: ~OTHER

DOE Contract Number:: SC0012704

OSTI ID:: 1690146

Report Number(s):: BNL-220469-2020-JACI

Journal Information:: Chemistry of Materials, Vol. 32, Issue 17

Country of Publication:: United States

Language:: English

References (40)

Inorganic yellow-red pigments without toxic metals Jansen, M.; Letschert, H. P. Nature, Vol. 404, Issue 6781 https://doi.org/10.1038/35010082	journal	April 2000
The Middle Road Less Taken: Electronic-Structure-Inspired Design of Hybrid Photocatalytic Platforms for Solar Fuel Generation Cho, Junsang; Sheng, Aaron; Suwandaratne, Nuwanthi Accounts of Chemical Research, Vol. 52, Issue 3 https://doi.org/10.1021/acs.accounts.8b00378	journal	December 2018
Lead Bismuth Oxyhalides PbBiO ₂ X (X = Cl, Br) as Visible-Light-Responsive Photocatalysts for Water Oxidation: Role of Lone-Pair Electrons in Valence Band Engineering Suzuki, Hajime; Kunioku, Hironobu; Higashi, Masanobu Chemistry of Materials, Vol. 30, Issue 17 https://doi.org/10.1021/acs.chemmater.8b01385	journal	August 2018
Expanding frontiers in materials chemistry and physics with multiple anions Kageyama, Hiroshi; Hayashi, Katsuro; Maeda, Kazuhiko Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-02838-4	journal	February 2018
Metal dichalcogenide nanosheets: preparation, properties and applications Huang, Xiao; Zeng, Zhiyuan; Zhang, Hua Chemical Society Reviews, Vol. 42, Issue 5, p. 1934-1946 https://doi.org/10.1039/c2cs35387c	journal	January 2013
Designing the syntheses and photophysical simulations of noncentrosymmetric compounds Cheng, Wen-Dan; Lin, Chen-Sheng; Luo, Zhong-Zhen Inorganic Chemistry Frontiers, Vol. 2, Issue 2 https://doi.org/10.1039/C4QI00156G	journal	January 2015
Mixed-Anion Inorganic Compounds: A Favorable Candidate for Infrared Nonlinear Optical Materials Li, Yan-Yan; Wang, Wen-Jing; Wang, Hui Crystal Growth & Design, Vol. 19, Issue 7 https://doi.org/10.1021/acs.cgd.9b00358	journal	June 2019
The lone-pair-electron-driven phase transition and order–disorder processes in thermochromic (2-MIm)SbI ₄ organic–inorganic hybrid Gągor, A.; Banach, G.; Węcławik, M. Dalton Transactions, Vol. 46, Issue 47 https://doi.org/10.1039/C7DT03622A	journal	January 2017
Stereochemistry of post-transition metal oxides: revision of the classical lone pair model Walsh, Aron; Payne, David J.; Egdell, Russell G. Chemical Society Reviews, Vol. 40, Issue 9 https://doi.org/10.1039/c1cs15098g	journal	January 2011
First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb Waghmare, U. V.; Spaldin, N. A.; Kandpal, H. C. Physical Review B, Vol. 67, Issue 12 https://doi.org/10.1103/PhysRevB.67.125111	journal	March 2003
Dynamic Stereochemical Activity of the Sn ²⁺ Lone Pair in Perovskite CsSnBr ₃ Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S. Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b06287	journal	September 2016
Molecular Engineering toward Coexistence of Dielectric and Optical Switch Behavior in Hybrid Perovskite Phase Transition Material Hu, Yuzhong; Zhang, Hongbo; Chong, Wee Kiang The Journal of Physical Chemistry A, Vol. 122, Issue 31 https://doi.org/10.1021/acs.jpca.8b05693	journal	July 2018
Lattice dynamics reveals a local symmetry breaking in the emergent dipole phase of PbTe Jensen, Kirsten M. Ø.; Božin, Emil S.; Malliakas, Christos D. Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.085313	journal	August 2012
The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS Walsh, Aron; Watson, Graeme W. Journal of Solid State Chemistry, Vol. 178, Issue 5 https://doi.org/10.1016/j.jssc.2005.01.030	journal	May 2005
Hole Extraction by Design in Photocatalytic Architectures Interfacing CdSe Quantum Dots with Topochemically Stabilized Tin Vanadium Oxide Andrews, Justin L.; Cho, Junsang; Wangoh, Linda Journal of the American Chemical Society, Vol. 140, Issue 49 https://doi.org/10.1021/jacs.8b09924	journal	November 2018
Designing catalysts for water splitting based on electronic structure considerations Razek, Sara Abdel; Popeil, Melissa R.; Wangoh, Linda Electronic Structure, Vol. 2, Issue 2 https://doi.org/10.1088/2516-1075/ab7d86	journal	April 2020
Chlorovanadates with Original Chain and Layered Structures: AVO3Cl (A=Ba, Sr, Cd) Borel, M. M.; Chardon, J.; Leclaire, A. Journal of Solid State Chemistry, Vol. 145, Issue 2 https://doi.org/10.1006/jssc.1999.8266	journal	July 1999
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037	journal	September 2012
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
Effective ionic radii in oxides and fluorides Shannon, R. D.; Prewitt, C. T. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5 https://doi.org/10.1107/S0567740869003220	journal	May 1969
Electron lone pair distortion facilitated metal-insulator transition in β-Pb _0.33 V ₂ O ₅ nanowires Wangoh, L.; Marley, P. M.; Quackenbush, N. F. Applied Physics Letters, Vol. 104, Issue 18 https://doi.org/10.1063/1.4875747	journal	May 2014
PHOTOELECTRON ANGULAR DISTRIBUTION PARAMETERS FOR ELEMENTS Z=55 to Z=100 IN THE PHOTOELECTRON ENERGY RANGE 100–5000 eV Trzhaskovskaya, M. B.; Nefedov, V. I.; Yarzhemsky, V. G. Atomic Data and Nuclear Data Tables, Vol. 82, Issue 2 https://doi.org/10.1006/adnd.2002.0886	journal	November 2002
Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103 Yeh, J. J.; Lindau, I. Atomic Data and Nuclear Data Tables, Vol. 32, Issue 1 https://doi.org/10.1016/0092-640X(85)90016-6	journal	January 1985
Recent applications of hard x-ray photoelectron spectroscopy Weiland, Conan; Rumaiz, Abdul K.; Pianetta, Piero Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 34, Issue 3 https://doi.org/10.1116/1.4946046	journal	May 2016
Polarization dependent hard X-ray photoemission experiments for solids: Efficiency and limits for unraveling the orbital character of the valence band Weinen, J.; Koethe, T. C.; Chang, C. F. Journal of Electron Spectroscopy and Related Phenomena, Vol. 198 https://doi.org/10.1016/j.elspec.2014.11.003	journal	January 2015
NEXAFS investigations of transition metal oxides, nitrides, carbides, sulfides and other interstitial compounds Chen, J. G. Surface Science Reports, Vol. 30, Issue 1-3 https://doi.org/10.1016/S0167-5729(97)00011-3	journal	January 1997
Mapping polaronic states and lithiation gradients in individual V2O5 nanowires De Jesus, Luis R.; Horrocks, Gregory A.; Liang, Yufeng Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12022	journal	June 2016
Near Edge X-ray Absorption Fine Structure Spectroscopy Studies of Single-Crystalline V ₂ O ₅ Nanowire Arrays Velazquez, Jesus M.; Jaye, Cherno; Fischer, Daniel A. The Journal of Physical Chemistry C, Vol. 113, Issue 18 https://doi.org/10.1021/jp900809y	journal	April 2009
First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches Maganas, Dimitrios; Roemelt, Michael; Hävecker, Michael Physical Chemistry Chemical Physics, Vol. 15, Issue 19 https://doi.org/10.1039/c3cp50709b	journal	January 2013
Angle dependent soft-X-ray absorption spectroscopy of V ₂ O ₅ Goering, E.; Müller, O.; Klemm, M. Philosophical Magazine B, Vol. 75, Issue 2 https://doi.org/10.1080/13642819708202311	journal	February 1997
Traversing Energy Landscapes Away from Equilibrium: Strategies for Accessing and Utilizing Metastable Phase Space Parija, Abhishek; Waetzig, Gregory R.; Andrews, Justin L. The Journal of Physical Chemistry C, Vol. 122, Issue 45 https://doi.org/10.1021/acs.jpcc.8b04622	journal	July 2018
Anti-Polarity in Ideal BiMnO ₃ Baettig, Pio; Seshadri, Ram; Spaldin, Nicola A. Journal of the American Chemical Society, Vol. 129, Issue 32 https://doi.org/10.1021/ja073415u	journal	August 2007
Visualizing the Role of Bi 6s “Lone Pairs” in the Off-Center Distortion in Ferromagnetic BiMnO ₃ Seshadri, Ram; Hill, Nicola A. Chemistry of Materials, Vol. 13, Issue 9 https://doi.org/10.1021/cm010090m	journal	September 2001

Similar Records

Lattice Anharmonicity of Stereochemically Active Lone Pairs Controls Thermochromic Band Gap Reduction of PbVO[subscript 3]Cl

Journal Article · 2020 · Chem. Mater. · OSTI ID:1673785

Dang, Uyen; Zaheer, Wasif; Zhou, Wuyue; +6 more

Effect of Stereochemically Active Electron Lone Pairs on Magnetic Ordering in Trivanadates

Journal Article · 2023 · Inorganic Chemistry · OSTI ID:2301813

Agbeworvi, George; Zaheer, Wasif; Ponis, John D.; +8 more

Related Subjects

99 GENERAL AND MISCELLANEOUS

Lattice Anharmonicity of Stereochemically Active Lone Pairs Controls Thermochromic Band Gap Reduction of PbVO3Cl

Citation Formats

References (40)

Similar Records

Related Subjects