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Engineering Flat and Dispersive Bands in 2D Layered COFs via Interlayer Stacking and Donor–Acceptor Strategy

Journal Article · · Chemistry of Materials
 [1];  [1];  [2];  [1]
  1. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States
  2. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States; Materials Science and Engineering, University of California San Diego, La Jolla, California 92093, United States; San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, United States

Not provided.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC02-05CH11231
OSTI ID:
2422949
Journal Information:
Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 16 Vol. 35; ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (79)

Porous lanthanide metal–organic frameworks with metallic conductivity journal August 2022
Highly durable covalent organic framework for the simultaneous ultrasensitive detection and removal of noxious Hg2+ journal October 2020
Special points for Brillouin-zone integrations journal June 1976
Porous, Crystalline, Covalent Organic Frameworks journal November 2005
Catalogue of flat-band stoichiometric materials journal March 2022
Control Interlayer Stacking and Chemical Stability of Two-Dimensional Covalent Organic Frameworks via Steric Tuning journal October 2018
Organic and solution-processed tandem solar cells with 17.3% efficiency journal August 2018
Tuning the Fermi-level of TiO 2 mesoporous layer by lanthanum doping towards efficient perovskite solar cells journal January 2016
Vanishing Electronic Band Gap in Two-Dimensional Hydrogen-Bonded Organic Frameworks journal April 2022
Covalent organic frameworks comprising cobalt porphyrins for catalytic CO 2 reduction in water journal August 2015
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Rapid, Scalable Construction of Highly Crystalline Acylhydrazone Two-Dimensional Covalent Organic Frameworks via Dipole-Induced Antiparallel Stacking journal February 2020
Large pore donor–acceptor covalent organic frameworks journal January 2013
Projector augmented-wave method journal December 1994
Excitons and Polarons in Organic Materials journal October 2020
Controlling the Stacking Modes of Metal–Organic Framework Nanosheets through Host–Guest Noncovalent Interactions journal February 2021
Recent advances in covalent organic frameworks (COFs) as a smart sensing material journal January 2019
Oxidation energies of transition metal oxides within the GGA + U framework journal May 2006
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections journal May 2006
Mechanisms for Engineering Highly Anisotropic Conductivity in a Layered Covalent-Organic Framework journal December 2015
Indacenodithiophene Semiconducting Polymers for High-Performance, Air-Stable Transistors journal August 2010
A 2D Covalent Organic Framework with 4.7-nm Pores and Insight into Its Interlayer Stacking journal December 2011
Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks journal November 2018
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code journal October 2021
Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal–Organic Framework journal July 2017
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities journal November 1983
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Exotic Topological Bands and Quantum States in Metal–Organic and Covalent–Organic Frameworks journal January 2021
Connecting the dots for fundamental understanding of structure–photophysics–property relationships of COFs, MOFs, and perovskites using a Multiparticle Holstein Formalism journal January 2023
Theoretical analysis of structural diversity of covalent organic framework: Stacking isomer structures thermodynamics and kinetics journal November 2016
Donor–Acceptor Pairs in Covalent Organic Frameworks Promoting Electron Transfer for Metal-Free Photocatalytic Organic Synthesis journal September 2021
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Donor‐Acceptor Type Covalent Organic Frameworks journal June 2021
Covalent organic framework-based materials for energy applications journal January 2021
High mobility diketopyrrolopyrrole (DPP)-based organic semiconductor materials for organic thin film transistors and photovoltaics journal January 2013
Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework journal January 2020
Fermi level tuning and a large activation gap achieved in the topological insulator Bi 2 Te 2 Se by Sn doping journal April 2012
Visible-light-responsive copper(ii) borate photocatalysts with intrinsic midgap states for water splitting journal January 2013
Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks journal September 2021
Two-Dimensional Covalent Organic Frameworks for Carbon Dioxide Capture through Channel-Wall Functionalization journal January 2015
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
Continuous Fermi level tuning of Nb-doped WSe2 under an external electric field journal December 2021
Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks journal December 2016
A 2D azine-linked covalent organic framework for gas storage applications journal January 2014
Creation of Superheterojunction Polymers via Direct Polycondensation: Segregated and Bicontinuous Donor–Acceptor π-Columnar Arrays in Covalent Organic Frameworks for Long-Lived Charge Separation journal June 2015
Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions journal January 2013
Covalent organic frameworks as heterogeneous catalysts journal July 2018
Proposed realization of itinerant ferromagnetism in optical lattices journal November 2010
Statistical Representation of Stacking Disorder in Layered Covalent Organic Frameworks journal February 2022
Proximity Effect in Crystalline Framework Materials: Stacking‐Induced Functionality in MOFs and COFs journal February 2020
The Structure of Layered Covalent-Organic Frameworks journal January 2011
An Ambipolar Conducting Covalent Organic Framework with Self-Sorted and Periodic Electron Donor-Acceptor Ordering journal May 2012
Anisotropic Polaron Delocalization in Conjugated Homopolymers and Donor–Acceptor Copolymers journal December 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Beyond the local-density approximation in calculations of ground-state electronic properties journal August 1983
Donor–acceptor covalent organic frameworks for visible light induced free radical polymerization journal January 2019
Covalent Organic Frameworks for Energy Conversions: Current Status, Challenges, and Perspectives journal January 2021
Layer-Stacking-Driven Fluorescence in a Two-Dimensional Imine-Linked Covalent Organic Framework journal September 2018
Extraction of Photogenerated Electrons and Holes from a Covalent Organic Framework Integrated Heterojunction journal December 2014
Polaron Delocalization in Conjugated Polymer Films journal May 2016
Donor–acceptor covalent organic framework hollow submicrospheres with a hierarchical pore structure for visible-light-driven H2 evolution journal January 2022
A classification scheme for the stacking of two-dimensional boronate ester-linked covalent organic frameworks journal January 2012
Design and synthesis of two-dimensional covalent organic frameworks with four-arm cores: prediction of remarkable ambipolar charge-transport properties journal January 2019
Bulk COFs and COF nanosheets for electrochemical energy storage and conversion journal January 2020
Spectral Signatures and Spatial Coherence of Bound and Unbound Polarons in P3HT Films: Theory Versus Experiment journal July 2018
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Atomic and electronic structure of polymer organic semiconductors: P3HT, PQT, and PBTTT journal December 2007
A stable solution-processed polymer semiconductor with record high-mobility for printed transistors journal October 2012
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Single‐Phase Covalent Organic Framework Staggered Stacking Nanosheet Membrane for CO2‐Selective Separation journal July 2021
Generalized Gradient Approximation Made Simple journal October 1996
Interlayer Shifting in Two-Dimensional Covalent Organic Frameworks journal July 2020
Rational Modification of Two-Dimensional Donor–Acceptor Covalent Organic Frameworks for Enhanced Visible Light Photocatalytic Activity journal June 2021
Increased charge carrier mobility and molecular packing of a solution sheared diketopyrrolopyrrole-based donor–acceptor copolymer by alkyl side chain modification journal January 2019
Pathway Complexity in the Stacking of Imine-Linked Macrocycles Related to Two-Dimensional Covalent Organic Frameworks journal December 2018
A Case Study on the Influence of Substitutes on Interlayer Stacking of 2D Covalent Organic Frameworks journal April 2017
Unraveling the effect of defects, domain size, and chemical doping on photophysics and charge transport in covalent organic frameworks journal January 2021
BCS theory on a flat band lattice journal September 2007
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal April 2008

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