Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials
出版年份 2018 全文链接
标题
Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials
作者
关键词
-
出版物
PHYSICAL REVIEW MATERIALS
Volume 2, Issue 12, Pages -
出版商
American Physical Society (APS)
发表日期
2018-12-20
DOI
10.1103/physrevmaterials.2.124002
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- (2018) Cyrus E. Dreyer et al. Annual Review of Materials Research
- Color Centers in Hexagonal Boron Nitride Monolayers: A Group Theory and Ab Initio Analysis
- (2018) Mehdi Abdi et al. ACS Photonics
- Monolayer to Bulk Properties of Hexagonal Boron Nitride
- (2018) Darshana Wickramaratne et al. Journal of Physical Chemistry C
- First-principles electrostatic potentials for reliable alignment at interfaces and defects
- (2017) Ravishankar Sundararaman et al. JOURNAL OF CHEMICAL PHYSICS
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- (2017) P Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Engineering two-dimensional electronics by semiconductor defects
- (2017) Dan Wang et al. Nano Today
- First-principles investigation of quantum emission from hBN defects
- (2017) Sherif Abdulkader Tawfik et al. Nanoscale
- Optically Discriminating Carrier-Induced Quasiparticle Band Gap and Exciton Energy Renormalization in Monolayer MoS2
- (2017) Kaiyuan Yao et al. PHYSICAL REVIEW LETTERS
- Quantum emitters in two dimensions
- (2017) Igor Aharonovich et al. SCIENCE
- First-principles engineering of charged defects for two-dimensional quantum technologies
- (2017) Feng Wu et al. PHYSICAL REVIEW MATERIALS
- Resolution of the Band Gap Prediction Problem for Materials Design
- (2016) Jason M. Crowley et al. Journal of Physical Chemistry Letters
- Bright UV Single Photon Emission at Point Defects in h-BN
- (2016) Romain Bourrellier et al. NANO LETTERS
- Electronic Structure and Luminescence of Quasi-Freestanding MoS2 Nanopatches on Au(111)
- (2016) Nils Krane et al. NANO LETTERS
- Hexagonal boron nitride is an indirect bandgap semiconductor
- (2016) G. Cassabois et al. Nature Photonics
- Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems
- (2016) Nicholas P. Brawand et al. Physical Review X
- Defect engineering of two-dimensional transition metal dichalcogenides
- (2016) Zhong Lin et al. 2D Materials
- Using Wannier functions to improve solid band gap predictions in density functional theory
- (2016) Jie Ma et al. Scientific Reports
- Optimization algorithm for the generation of ONCV pseudopotentials
- (2015) Martin Schlipf et al. COMPUTER PHYSICS COMMUNICATIONS
- Large Scale GW Calculations
- (2015) Marco Govoni et al. Journal of Chemical Theory and Computation
- First-principles determination of defect energy levels through hybrid density functionals andGW
- (2015) Wei Chen et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Quantum emission from hexagonal boron nitride monolayers
- (2015) Toan Trong Tran et al. Nature Nanotechnology
- Deep-to-shallow level transition of Re and Nb dopants in monolayerMoS2with dielectric environments
- (2015) Ji-Young Noh et al. PHYSICAL REVIEW B
- Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach
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- (2015) Dan Wang et al. PHYSICAL REVIEW LETTERS
- Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals
- (2014) Thomas Körzdörfer et al. ACCOUNTS OF CHEMICAL RESEARCH
- XSEDE: Accelerating Scientific Discovery
- (2014) John Towns et al. COMPUTING IN SCIENCE & ENGINEERING
- Hybrid Surface-Phonon-Plasmon Polariton Modes in Graphene/Monolayer h-BN Heterostructures
- (2014) Victor W. Brar et al. NANO LETTERS
- First-principlesDFT+GWstudy of oxygen vacancies in rutileTiO2
- (2014) Andrei Malashevich et al. PHYSICAL REVIEW B
- Electrostatics-based finite-size corrections for first-principles point defect calculations
- (2014) Yu Kumagai et al. PHYSICAL REVIEW B
- Self-consistent hybrid functional for condensed systems
- (2014) Jonathan H. Skone et al. PHYSICAL REVIEW B
- First-principles calculations for point defects in solids
- (2014) Christoph Freysoldt et al. REVIEWS OF MODERN PHYSICS
- Observation of monolayer valence band spin-orbit effect and induced quantum well states in MoX2
- (2014) Nasser Alidoust et al. Nature Communications
- Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials
- (2014) Hannu-Pekka Komsa et al. Physical Review X
- Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
- (2013) Sheneve Z. Butler et al. ACS Nano
- Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
- (2013) Yuan Ping et al. CHEMICAL SOCIETY REVIEWS
- Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
- (2013) Falco Hüser et al. PHYSICAL REVIEW B
- Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory
- (2013) Wei Chen et al. PHYSICAL REVIEW B
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- (2013) T. Anh Pham et al. PHYSICAL REVIEW B
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- (2013) D. R. Hamann PHYSICAL REVIEW B
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- (2011) Hannu-Pekka Komsa et al. PHYSICAL REVIEW B
- Coupling of excitons and defect states in boron-nitride nanostructures
- (2011) C. Attaccalite et al. PHYSICAL REVIEW B
- Hole Localization in Molecular Crystals from Hybrid Density Functional Theory
- (2011) Na Sai et al. PHYSICAL REVIEW LETTERS
- Defect levels through hybrid density functionals: Insights and applications
- (2010) Audrius Alkauskas et al. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Role of Si and Ge as impurities in ZnO
- (2009) J. L. Lyons et al. PHYSICAL REVIEW B
- GWApproximation of the Many-Body Problem and Changes in the Particle Number
- (2009) Fabien Bruneval PHYSICAL REVIEW LETTERS
- FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations
- (2009) Christoph Freysoldt et al. PHYSICAL REVIEW LETTERS
- First-principles calculations of the dielectric properties of silicon nanostructures
- (2008) S. Hamel et al. APPLIED PHYSICS LETTERS
- Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
- (2008) Audrius Alkauskas et al. PHYSICAL REVIEW LETTERS
- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
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