4.8 Review

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Multidisciplinary

Inorganic nanostructures for photoelectrochemical and photocatalytic water splitting

Frank E. Osterloh

CHEMICAL SOCIETY REVIEWS (2013)

Article Chemistry, Physical

Hartree-Fock calculation for excited states

M. Tassi et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Article Chemistry, Physical

The GW-Method for Quantum Chemistry Applications: Theory and Implementation

M. J. van Setten et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Tungsten Oxide Clathrates for Water Oxidation: A First Principles Study

Yuan Ping et al.

CHEMISTRY OF MATERIALS (2012)

Article Computer Science, Interdisciplinary Applications

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

Jack Deslippe et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Chemistry, Physical

Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach

Hong Jiang

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Article Physics, Condensed Matter

GW quasiparticle bandgaps of anatase TiO2 starting from DFT plus U

Christopher E. Patrick et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Physics, Condensed Matter

The electronic structure and optical response of rutile, anatase and brookite TiO2

M. Landmann et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Chemistry, Multidisciplinary

Thermally Stable N2-Intercalated WO3 Photoanodes for Water Oxidation

Qixi Mi et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Multidisciplinary

Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation

Shenyuan Yang et al.

NANO LETTERS (2012)

Article Chemistry, Physical

Alignment of electronic energy levels at electrochemical interfaces

Jun Cheng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Materials Science, Multidisciplinary

Computational design of low-band-gap double perovskites

Robert F. Berger et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

Hannes Huebener et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory

Yuan Ping et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Efficient GW calculations for SnO2, ZnO, and rubrene: The effective-energy technique

J. A. Berger et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2

M. Landmann et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

Huy-Viet Nguyen et al.

PHYSICAL REVIEW B (2012)

Article Physics, Multidisciplinary

Phonon-Assisted Optical Absorption in Silicon from First Principles

Jesse Noffsinger et al.

PHYSICAL REVIEW LETTERS (2012)

Review Chemistry, Physical

Semiconductor nanostructure-based photoelectrochemical water splitting: A brief review

Yongjing Lin et al.

CHEMICAL PHYSICS LETTERS (2011)

Article Chemistry, Multidisciplinary

Evaluation of Pt, Ni, and Ni-Mo electrocatalysts for hydrogen evolution on crystalline Si electrodes

James R. McKone et al.

ENERGY & ENVIRONMENTAL SCIENCE (2011)

Article Chemistry, Multidisciplinary

High-performance Si microwire photovoltaics

Michael D. Kelzenberg et al.

ENERGY & ENVIRONMENTAL SCIENCE (2011)

Article Chemistry, Physical

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

Cui Zhang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

Cui Zhang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

Fenggong Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Physical

Control of the pH-Dependence of the Band Edges of Si(111) Surfaces Using Mixed Methyl/Allyl Monolayers

Erik Johansson et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Multidisciplinary

Photoelectrochemical Hydrogen Evolution Using Si Microwire Arrays

Shannon W. Boettcher et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Physical

Probing bulk electronic structure with hard X-ray angle-resolved photoemission

A. X. Gray et al.

NATURE MATERIALS (2011)

Article Chemistry, Physical

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

Maytal Caspary Toroker et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Materials Science, Multidisciplinary

Excitons at the (001) surface of anatase: Spatial behavior and optical signatures

Giacomo Giorgi et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

G0W0 band gap of ZnO: Effects of plasmon-pole models

M. Stankovski et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Electronic energy level alignment at metal-molecule interfaces with a GW approach

Isaac Tamblyn et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Prediction of semiconductor band edge positions in aqueous environments from first principles

Yabi Wu et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide

Christoph Friedrich et al.

PHYSICAL REVIEW B (2011)

Article Physics, Multidisciplinary

Simple Approximate Physical Orbitals for GW Quasiparticle Calculations

Georgy Samsonidze et al.

PHYSICAL REVIEW LETTERS (2011)

Article Physics, Multidisciplinary

Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

S. Sharma et al.

PHYSICAL REVIEW LETTERS (2011)

Article Physics, Applied

Excitonic effects in the optical properties of CdSe nanowires

Jose G. Vilhena et al.

APPLIED PHYSICS LETTERS (2010)

Review Chemistry, Multidisciplinary

Solar Water Splitting Cells

Michael G. Walter et al.

CHEMICAL REVIEWS (2010)

Article Chemistry, Physical

Synthesis and Characterization of Mixed Methyl/Allyl Monolayers on Si(111)

Leslie E. O'Leary et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

Structural and Electronic Properties of the Methyl-Terminated Si(111) Surface

Antonio Aliano et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Article Chemistry, Multidisciplinary

Photoelectrochemical Water Splitting with Mesoporous Hematite Prepared by a Solution-Based Colloidal Approach

Kevin Sivula et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Physics, Condensed Matter

Many-body effects on the electronic and optical properties of Si nanowires from ab initio approaches

M. Palummo et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2010)

Article Materials Science, Multidisciplinary

Giant excitonic exchange splitting in Si nanowires: First-principles calculations

Maurizia Palummo et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

GW quasiparticle spectra from occupied states only

P. Umari et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Ab initio calculations of electronic excitations: Collapsing spectral sums

J. A. Berger et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

GW method with the self-consistent Sternheimer equation

Feliciano Giustino et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Self-energy and excitonic effects in the electronic and optical properties of TiO2 crystalline phases

Letizia Chiodo et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Quasiparticle and optical properties of rutile and anatase TiO2

Wei Kang et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Aligning electronic energy levels at the TiO2/H2O interface

Jun Cheng et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Fully self-consistent GW calculations for molecules

C. Rostgaard et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Hybrid functional studies of the oxygen vacancy in TiO2

A. Janotti et al.

PHYSICAL REVIEW B (2010)

Article Physics, Multidisciplinary

Efficient Band Gap Prediction for Solids

M. K. Y. Chan et al.

PHYSICAL REVIEW LETTERS (2010)

Article Computer Science, Interdisciplinary Applications

SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

Layla Martin-Samos et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Computer Science, Interdisciplinary Applications

yambo: An ab initio tool for excited state calculations

Andrea Marini et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Chemistry, Physical

Levels of self-consistency in the GW approximation

Adrian Stan et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Multidisciplinary

Photocurrent Enhancement of n-Type Cu2O Electrodes Achieved by Controlling Dendritic Branching Growth

Colleen M. McShane et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm-Dancoff Approximation

Myrta Gruning et al.

NANO LETTERS (2009)

Article Materials Science, Multidisciplinary

Optimal representation of the polarization propagator for large-scale GW calculations

P. Umari et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Iterative calculations of dielectric eigenvalue spectra

Hugh F. Wilson et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Surface and subsurface oxygen vacancies in anatase TiO2 and differences with rutile

Hongzhi Cheng et al.

PHYSICAL REVIEW B (2009)

Article Physics, Multidisciplinary

Ab initio Calculation of van der Waals Bonded Molecular Crystals

Deyu Lu et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Turbo charging time-dependent density-functional theory with Lanczos chains

Dario Rocca et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Solar hydrogen production with nanostructured metal oxides

Roe van de Krol et al.

JOURNAL OF MATERIALS CHEMISTRY (2008)

Article Chemistry, Physical

Macroporous silicon as a model for silicon wire array solar cells

James R. Maiolo et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Chemistry, Physical

Electronic surface level positions of WO3 thin films for photoelectrochemical hydrogen production

L. Weinhardt et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Chemistry, Physical

Evaluation of nitrogen doping of tungsten oxide for photoelectrochemical water splitting

Brian Cole et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

News Item Chemistry, Physical

Crystal growth - Anatase shows its reactive side

Annabella Selloni

NATURE MATERIALS (2008)

Article Materials Science, Multidisciplinary

Temperature-dependent Auger recombination dynamics in luminescent silicon nanowires

Alex R. Guichard et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

L. E. Ramos et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Accurate GW self-energies in a plane-wave basis using only a few empty states:: Towards large systems

Fabien Bruneval et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Calculations of strain-modified anatase TiO2 band structures

Lukas Thulin et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Density-functional theory study of the effects of atomic impurity on the band edges of monoclinic WO3

Muhammad N. Huda et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Efficient iterative method for calculations of dielectric matrices

Hugh F. Wilson et al.

PHYSICAL REVIEW B (2008)

Article Physics, Multidisciplinary

Band offsets at the Si/SiO2 interface from many-body perturbation theory

R. Shaltaf et al.

PHYSICAL REVIEW LETTERS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

Article Chemistry, Physical

Electrical properties of junctions between Hg and Si(111) surfaces functionalized with short-chain alkyls

Stephen Maldonado et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2007)

Article Materials Science, Multidisciplinary

Quasiparticle self-consistent GW method:: A basis for the independent-particle approximation

Takao Kotani et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Multidisciplinary

Photoemission electron microscopy of TiO2 anatase films embedded with rutile nanocrystals

Gang Xiong et al.

ADVANCED FUNCTIONAL MATERIALS (2007)

Article Materials Science, Multidisciplinary

Self-consistent GW calculations for semiconductors and insulators

M. Shishkin et al.

PHYSICAL REVIEW B (2007)

Article Materials Science, Multidisciplinary

Enhanced electron-hole interaction and optical absorption in a silicon nanowire

Li Yang et al.

PHYSICAL REVIEW B (2007)

Article Physics, Multidisciplinary

From Si nanowires to porous silicon: The role of excitonic effects

Mauro Bruno et al.

PHYSICAL REVIEW LETTERS (2007)

Review Physics, Multidisciplinary

Time-dependent density-functional theory for extended systems

Silvana Botti et al.

REPORTS ON PROGRESS IN PHYSICS (2007)

Review Chemistry, Multidisciplinary

Photoelectrochemical water splitting

Antonio Currao

CHIMIA (2007)

Review Green & Sustainable Science & Technology

A review and recent developments in photocatalytic water-splitting using TiO2 for hydrogen production

Meng Ni et al.

RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2007)

Article Chemistry, Physical

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Multidisciplinary

New benchmark for water photooxidation by nanostructured α-Fe2O3 films

Andreas Kay et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Chemistry, Physical

Efficiency of solar water splitting using semiconductor electrodes

A. B. Murphy et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2006)

Article Multidisciplinary Sciences

Powering the planet: Chemical challenges in solar energy utilization

Nathan S. Lewis et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)

Article Materials Science, Multidisciplinary

Implementation and performance of the frequency-dependent GW method within the PAW framework

M. Shishkin et al.

PHYSICAL REVIEW B (2006)

Article Materials Science, Multidisciplinary

Effect of self-consistency on quasiparticles in solids

Fabien Bruneval et al.

PHYSICAL REVIEW B (2006)

Article Physics, Multidisciplinary

Quasiparticle self-consistent GW theory

M. van Schilfgaarde et al.

PHYSICAL REVIEW LETTERS (2006)

Article Materials Science, Multidisciplinary

Truncation of periodic image interactions for confined systems

Sohrab Ismail-Beigi

PHYSICAL REVIEW B (2006)

Article Materials Science, Multidisciplinary

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods

Murilo L. Tiago et al.

PHYSICAL REVIEW B (2006)

Article Materials Science, Multidisciplinary

Exact Coulomb cutoff technique for supercell calculations

Carlo A. Rozzi et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Physical

Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface

SD Solares et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Multidisciplinary

Competing mechanisms in the optically activated functionalization of the hydrogen-terminated Si(111) surface

Y Kanai et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Physics, Multidisciplinary

Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy

B Walker et al.

PHYSICAL REVIEW LETTERS (2006)

Article Materials Science, Multidisciplinary

Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics

PH Hahn et al.

PHYSICAL REVIEW B (2005)

Letter Chemistry, Physical

Reactivity of anatase TiO2 nanoparticles:: The role of the minority (001) surface

XQ Gong et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Chemistry, Physical

The planar-to-tubular structural transition in boron clusters from optical absorption

MAL Marques et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

The oxygen vacancy in crystal phases of WO3

R Chatten et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Materials Science, Multidisciplinary

Linear response approach to the calculation of the effective interaction parameters in the LDA+U method

M Cococcioni et al.

PHYSICAL REVIEW B (2005)

Article Physics, Multidisciplinary

Optical absorption of water: Coulomb effects versus hydrogen bonding

PH Hahn et al.

PHYSICAL REVIEW LETTERS (2005)

Article Chemistry, Multidisciplinary

Enhanced photocleavage of water using titania nanotube arrays

GK Mor et al.

NANO LETTERS (2005)

Article Chemistry, Physical

Coupled-cluster singles and doubles for extended systems

S Hirata et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Energy & Fuels

Photocatalytic water treatment: solar energy applications

D Bahnemann

SOLAR ENERGY (2004)

Article Physics, Multidisciplinary

Bound excitons in time-dependent density-functional theory: Optical and energy-loss spectra

A Marini et al.

PHYSICAL REVIEW LETTERS (2003)

Article Materials Science, Multidisciplinary

Ab initio calculation of the exchange-correlation kernel in extended systems -: art. no. 165108

G Adragna et al.

PHYSICAL REVIEW B (2003)

Article Physics, Multidisciplinary

Parameter-free calculation of response functions in time-dependent density-functional theory

F Sottile et al.

PHYSICAL REVIEW LETTERS (2003)

Article Multidisciplinary Sciences

Universal alignment of hydrogen levels in semiconductors, insulators and solutions

CG Van de Walle et al.

NATURE (2003)

Article Chemistry, Physical

Conduction and valence band positions of Ta2O5, TaON, and Ta3N5 by UPS and electrochemical methods

WJ Chun et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

Article Materials Science, Multidisciplinary

Efficient O(N2) method to solve the Bethe-Salpeter equation -: art. no. 085307

WG Schmidt et al.

PHYSICAL REVIEW B (2003)

Review Chemistry, Physical

Photo-electrochemical hydrogen generation from water using solar energy. Materials-related aspects

T Bak et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2002)

Review Physics, Multidisciplinary

Electronic excitations: density-functional versus many-body Green's-function approaches

G Onida et al.

REVIEWS OF MODERN PHYSICS (2002)

Article Physics, Multidisciplinary

Excitonic effects in solids described by time-dependent density-functional theory

L Reining et al.

PHYSICAL REVIEW LETTERS (2002)

Article Physics, Multidisciplinary

Bulk excitonic effects in surface optical spectra

PH Hahn et al.

PHYSICAL REVIEW LETTERS (2002)

Article Physics, Applied

Flat conduction-band alignment at the CdS/CuInSe2 thin-film solar-cell heterojunction

M Morkel et al.

APPLIED PHYSICS LETTERS (2001)

Review Chemistry, Multidisciplinary

Crystallographically oriented Mesoporous WO3 films:: Synthesis, characterization, and applications

C Santato et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

Article Physics, Multidisciplinary

Excitonic effects on the silicon plasmon resonance

V Olevano et al.

PHYSICAL REVIEW LETTERS (2001)

Review Physics, Multidisciplinary

Phonons and related crystal properties from density-functional perturbation theory

S Baroni et al.

REVIEWS OF MODERN PHYSICS (2001)

Article Physics, Applied

First-principles study of titanium dioxide: Rutile and anatase

M Mikami et al.

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS (2000)

Article Materials Science, Multidisciplinary

Electron-hole excitations and optical spectra from first principles

M Rohlfing et al.

PHYSICAL REVIEW B (2000)

Article Chemistry, Applied

Reaction engineering of suspended solid heterogeneous photocatalytic reactors

AE Cassano et al.

CATALYSIS TODAY (2000)