Range-separated hybrid functionals for mixed dimensional heterojunctions: Application to phthalocyanines/MoS2

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

(2021) Qunfei Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular-Scale Characterization of Photoinduced Charge Separation in Mixed-Dimensional InSe–Organic van der Waals Heterostructures

(2020) Shaowei Li et al.   ACS Nano

Excited-State Charge Transfer Enabling MoS2/Phthalocyanine Photodetectors with Extended Spectral Sensitivity

(2020) Niklas Mutz et al.   Journal of Physical Chemistry C

Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride

(2020) D. Kirk Lewis et al.   Physical Review Materials

Electronic Coupling in Metallophthalocyanine–Transition Metal Dichalcogenide Mixed-Dimensional Heterojunctions

(2019) Samuel H. Amsterdam et al.   ACS Nano

Dielectric screening by 2D substrates

(2019) Keian Noori et al.   2D Materials

Dielectric-dependent hybrid functionals for heterogeneous materials

(2019) Huihuo Zheng et al.   Physical Review Materials

Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach

(2019) Dahvyd Wing et al.   Physical Review Materials

Transferable screened range-separated hybrids for layered materials: The cases of MoS2 and h-BN

(2019) Ashwin Ramasubramaniam et al.   Physical Review Materials

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

A data ecosystem to support machine learning in materials science

(2019) Ben Blaiszik et al.   MRS Communications

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Advances in Phthalocyanine Compounds and their Photochemical and Electrochemical Properties

(2018) Jun Chen et al.   CURRENT ORGANIC CHEMISTRY

Self-Aligned van der Waals Heterojunction Diodes and Transistors

(2018) Vinod K. Sangwan et al.   NANO LETTERS

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

(2017) Zhen-Fei Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional

(2017) Iulia Emilia Brumboiu et al.   JOURNAL OF CHEMICAL PHYSICS

Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule

(2017) Tamires Lima Pereira et al.   JOURNAL OF MOLECULAR MODELING

Modulating Electronic and Optical Properties of Monolayer MoS2 Using Nonbonded Phthalocyanine Molecules

(2017) Pabitra Choudhury et al.   Journal of Physical Chemistry C

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optically Active Porphyrin and Phthalocyanine Systems

(2016) Hua Lu et al.   CHEMICAL REVIEWS

The Materials Data Facility: Data Services to Advance Materials Science Research

(2016) B. Blaiszik et al.   JOM

Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids

(2016) Peter Scherpelz et al.   Journal of Chemical Theory and Computation

Quantum confinement and dielectric profiles of colloidal nanoplatelets of halide inorganic and hybrid organic–inorganic perovskites

(2016) Daniel Sapori et al.   Nanoscale

Mixed-dimensional van der Waals heterostructures

(2016) Deep Jariwala et al.   NATURE MATERIALS

Monolayer MoS2 Bandgap Modulation by Dielectric Environments and Tunable Bandgap Transistors

(2016) Junga Ryou et al.   Scientific Reports

GW100: Benchmarking G0W0 for Molecular Systems

(2015) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

Dielectric Genome of van der Waals Heterostructures

(2015) Kirsten Andersen et al.   NANO LETTERS

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

(2015) David A. Egger et al.   NANO LETTERS

Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS2

(2015) Deep Jariwala et al.   NANO LETTERS

Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides

(2014) Deep Jariwala et al.   ACS Nano

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

(2014) David A. Egger et al.   Journal of Chemical Theory and Computation

Self-Assembly and Orbital Imaging of Metal Phthalocyanines on a Graphene Model Surface

(2014) Päivi Järvinen et al.   Journal of Physical Chemistry C

Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center

(2014) Zhen-Fei Liu et al.   NANO LETTERS

Large-Area, Low-Voltage, Antiambipolar Heterojunctions from Solution-Processed Semiconductors

(2014) Deep Jariwala et al.   NANO LETTERS

Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces

(2013) Min Yu et al.   Journal of Physical Chemistry Letters

Quasiparticle band structures and optical properties of strained monolayer MoS2and WS2

(2013) Hongliang Shi et al.   PHYSICAL REVIEW B

Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3dorbitals

(2013) E. Salomon et al.   PHYSICAL REVIEW B

Theory of neutral and charged excitons in monolayer transition metal dichalcogenides

(2013) Timothy C. Berkelbach et al.   PHYSICAL REVIEW B

Gap renormalization of molecular crystals from density-functional theory

(2013) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Optical Spectrum ofMoS2: Many-Body Effects and Diversity of Exciton States

(2013) Diana Y. Qiu et al.   PHYSICAL REVIEW LETTERS

Review Article: Structures of phthalocyanine molecules on surfaces studied by STM

(2013) Yongfeng Wang et al.   AIP Advances

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Quantitative Current–Voltage Characteristics in Molecular Junctions from First Principles

(2012) Pierre Darancet et al.   NANO LETTERS

Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides

(2012) Ashwin Ramasubramaniam   PHYSICAL REVIEW B

Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS2

(2012) Tawinan Cheiwchanchamnangij et al.   PHYSICAL REVIEW B

Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines

(2011) Michael Vogel et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Porphyrins and phthalocyanines in solar photovoltaic cells

(2010) Michael G. Walter et al.   JOURNAL OF PORPHYRINS AND PHTHALOCYANINES

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Length Dependence of Conductance in Aromatic Single-Molecule Junctions

(2009) Su Ying Quek et al.   NANO LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Barrier Formation at Organic Interfaces in a Cu(100)-benzenethiolate-pentacene Heterostructure

(2008) M. G. Betti et al.   PHYSICAL REVIEW LETTERS