skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 25, 2021

Title: Computational screening of two-dimensional coatings for semiconducting photocathodes

Authors:
ORCiD logo; ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1601725
Grant/Contract Number:  
[20180007DR; 20190079DR; 89233218CNA000001]
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
[Journal Name: Physical Review Materials Journal Volume: 4 Journal Issue: 2]; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Wang, Gaoxue, Yang, Ping, and Batista, Enrique R. Computational screening of two-dimensional coatings for semiconducting photocathodes. United States: N. p., 2020. Web. doi:10.1103/PhysRevMaterials.4.024001.
Wang, Gaoxue, Yang, Ping, & Batista, Enrique R. Computational screening of two-dimensional coatings for semiconducting photocathodes. United States. doi:10.1103/PhysRevMaterials.4.024001.
Wang, Gaoxue, Yang, Ping, and Batista, Enrique R. Wed . "Computational screening of two-dimensional coatings for semiconducting photocathodes". United States. doi:10.1103/PhysRevMaterials.4.024001.
@article{osti_1601725,
title = {Computational screening of two-dimensional coatings for semiconducting photocathodes},
author = {Wang, Gaoxue and Yang, Ping and Batista, Enrique R.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.4.024001},
journal = {Physical Review Materials},
number = [2],
volume = [4],
place = {United States},
year = {2020},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 25, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Broadband Nonlinear Photonics in Few-Layer MXene Ti 3 C 2 T x (T = F, O, or OH)
journal, November 2017

  • Jiang, Xiantao; Liu, Shunxiang; Liang, Weiyuan
  • Laser & Photonics Reviews, Vol. 12, Issue 2
  • DOI: 10.1002/lpor.201700229

Photocathodes for RF photoinjectors
journal, July 1997

  • Michelato, P.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 393, Issue 1-3
  • DOI: 10.1016/S0168-9002(97)00545-7

Laser illuminated high current photocathodes
journal, May 1983


Photoelectron transport in CsI and CsBr coating films of alkali antimonide and CsI photocathodes
journal, October 2002

  • Shefer, E.; Breskin, A.; Boutboul, T.
  • Journal of Applied Physics, Vol. 92, Issue 8
  • DOI: 10.1063/1.1505684

Active bialkali photocathodes on free-standing graphene substrates
journal, June 2017

  • Yamaguchi, Hisato; Liu, Fangze; DeFazio, Jeffrey
  • npj 2D Materials and Applications, Vol. 1, Issue 1
  • DOI: 10.1038/s41699-017-0014-6

Graphane and hydrogenated graphene
journal, January 2013

  • Pumera, Martin; Wong, Colin Hong An
  • Chemical Society Reviews, Vol. 42, Issue 14
  • DOI: 10.1039/c3cs60132c

Adhesion and electronic structure of graphene on hexagonal boron nitride substrates
journal, November 2011


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Advances in bright electron sources
journal, November 2018

  • Musumeci, P.; Giner Navarro, J.; Rosenzweig, J. B.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 907
  • DOI: 10.1016/j.nima.2018.03.019

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


New source technologies and their impact on future light sources
journal, October 2010

  • Carlsten, B. E.; Colby, E. R.; Esarey, E. H.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 622, Issue 3
  • DOI: 10.1016/j.nima.2010.06.100

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, November 2005

  • Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 123, Issue 17
  • DOI: 10.1063/1.2085170

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
journal, August 2015


Oxidation stability of Ti3C2Tx MXene nanosheets in solvents and composite films
journal, February 2019

  • Habib, Touseef; Zhao, Xiaofei; Shah, Smit A.
  • npj 2D Materials and Applications, Vol. 3, Issue 1
  • DOI: 10.1038/s41699-019-0089-3

Stability and Exfoliation of Germanane: A Germanium Graphane Analogue
journal, March 2013

  • Bianco, Elisabeth; Butler, Sheneve; Jiang, Shishi
  • ACS Nano, Vol. 7, Issue 5
  • DOI: 10.1021/nn4009406

Degradation of a gallium-arsenide photoemitting NEA surface by water vapour
journal, April 1999


Interlayer binding energy of graphite: A mesoscopic determination from deformation
journal, May 2012


Synthesis and Characterization of 2D Molybdenum Carbide (MXene)
journal, February 2016

  • Halim, Joseph; Kota, Sankalp; Lukatskaya, Maria R.
  • Advanced Functional Materials, Vol. 26, Issue 18
  • DOI: 10.1002/adfm.201505328

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Overcoming the quantum efficiency-lifetime tradeoff of photocathodes by coating with atomically thin two-dimensional nanomaterials
journal, June 2018

  • Wang, Gaoxue; Yang, Ping; Moody, Nathan A.
  • npj 2D Materials and Applications, Vol. 2, Issue 1
  • DOI: 10.1038/s41699-018-0062-6

Fluorine-Free Synthesis of High-Purity Ti 3 C 2 T x (T=OH, O) via Alkali Treatment
journal, April 2018

  • Li, Tengfei; Yao, Lulu; Liu, Qinglei
  • Angewandte Chemie International Edition, Vol. 57, Issue 21
  • DOI: 10.1002/anie.201800887

Kinetics of alkali-based photocathode degradation
journal, November 2016

  • Pavlenko, Vitaly; Liu, Fangze; Hoffbauer, Mark A.
  • AIP Advances, Vol. 6, Issue 11
  • DOI: 10.1063/1.4967349

The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
journal, September 2018


Degradation of Alkali-Based Photocathodes from Exposure to Residual Gases: A First-Principles Study
journal, April 2017

  • Wang, Gaoxue; Pandey, Ravindra; Moody, Nathan A.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 15
  • DOI: 10.1021/acs.jpcc.6b12796

Single layer graphene protective gas barrier for copper photocathodes
journal, January 2017

  • Liu, Fangze; Moody, Nathan A.; Jensen, Kevin L.
  • Applied Physics Letters, Vol. 110, Issue 4
  • DOI: 10.1063/1.4974738

Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide
journal, March 2014

  • Peng, Qiuming; Guo, Jianxin; Zhang, Qingrui
  • Journal of the American Chemical Society, Vol. 136, Issue 11
  • DOI: 10.1021/ja500506k

Free-Standing Bialkali Photocathodes Using Atomically Thin Substrates
journal, April 2018

  • Yamaguchi, Hisato; Liu, Fangze; DeFazio, Jeffrey
  • Advanced Materials Interfaces, Vol. 5, Issue 13
  • DOI: 10.1002/admi.201800249

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Effect of Synthesis on Quality, Electronic Properties and Environmental Stability of Individual Monolayer Ti 3 C 2 MXene Flakes
journal, November 2016

  • Lipatov, Alexey; Alhabeb, Mohamed; Lukatskaya, Maria R.
  • Advanced Electronic Materials, Vol. 2, Issue 12
  • DOI: 10.1002/aelm.201600255

Control of MXenes’ electronic properties through termination and intercalation
journal, January 2019

  • Hart, James L.; Hantanasirisakul, Kanit; Lang, Andrew C.
  • Nature Communications, Vol. 10, Issue 1
  • DOI: 10.1038/s41467-018-08169-8

Dipole correction for surface supercell calculations
journal, May 1999


Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014


Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane
journal, January 2009


MXene: a promising transition metal carbide anode for lithium-ion batteries
journal, March 2012

  • Naguib, Michael; Come, Jérémy; Dyatkin, Boris
  • Electrochemistry Communications, Vol. 16, Issue 1, p. 61-64
  • DOI: 10.1016/j.elecom.2012.01.002

Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations
journal, August 2007


Photocathodes for High Brightness Photo Injectors
journal, January 2015