标题
Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
作者
关键词
-
出版物
Physical Review Materials
Volume 3, Issue 12, Pages -
出版商
American Physical Society (APS)
发表日期
2019-12-17
DOI
10.1103/physrevmaterials.3.123802
参考文献
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。- Optimized hybrid functionals for defect calculations in semiconductors
- (2019) Peter Deák et al. JOURNAL OF APPLIED PHYSICS
- The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table
- (2018) M.J. van Setten et al. COMPUTER PHYSICS COMMUNICATIONS
- First-Principles Modeling of Polaron Formation in TiO2 Polymorphs
- (2018) A. R. Elmaslmane et al. Journal of Chemical Theory and Computation
- First-principles supercell calculations of small polarons with proper account for long-range polarization effects
- (2018) Sebastian Kokott et al. NEW JOURNAL OF PHYSICS
- Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation
- (2018) Julia Wiktor et al. Journal of Materials Chemistry A
- Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
- (2018) Wei Chen et al. PHYSICAL REVIEW MATERIALS
- Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials
- (2018) Tyler J. Smart et al. PHYSICAL REVIEW MATERIALS
- Predictive Determination of Band Gaps of Inorganic Halide Perovskites
- (2017) Julia Wiktor et al. Journal of Physical Chemistry Letters
- High Defect Tolerance in Lead Halide Perovskite CsPbBr3
- (2017) Jun Kang et al. Journal of Physical Chemistry Letters
- Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments
- (2017) M Gerosa et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
- (2017) Woon Seok Yang et al. SCIENCE
- Transformation of Sintered CsPbBr3 Nanocrystals to Cubic CsPbI3 and Gradient CsPbBrxI3–x through Halide Exchange
- (2016) Jacob B. Hoffman et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations
- (2016) Sabine Körbel et al. Journal of Materials Chemistry C
- Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT
- (2015) Matteo Gerosa et al. JOURNAL OF CHEMICAL PHYSICS
- Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites
- (2015) Marina R. Filip et al. Journal of Physical Chemistry C
- Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error
- (2015) Mao-Hua Du Journal of Physical Chemistry Letters
- First-principles determination of defect energy levels through hybrid density functionals andGW
- (2015) Wei Chen et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Hybrid Germanium Iodide Perovskite Semiconductors: Active Lone Pairs, Structural Distortions, Direct and Indirect Energy Gaps, and Strong Nonlinear Optical Properties
- (2015) Constantinos C. Stoumpos et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators
- (2015) Babak Sadigh et al. PHYSICAL REVIEW B
- Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments
- (2015) Matteo Gerosa et al. PHYSICAL REVIEW B
- Excitonic emissions and above-band-gap luminescence in the single-crystal perovskite semiconductorsCsPbBr3andCsPbCl3
- (2015) M. Sebastian et al. PHYSICAL REVIEW B
- Accurate band gaps of extended systems via efficient vertex corrections inGW
- (2015) Wei Chen et al. PHYSICAL REVIEW B
- Lead-free germanium iodide perovskite materials for photovoltaic applications
- (2015) Thirumal Krishnamoorthy et al. Journal of Materials Chemistry A
- Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells
- (2014) Giles E. Eperon et al. Energy & Environmental Science
- Band-edge positions inGW: Effects of starting point and self-consistency
- (2014) Wei Chen et al. PHYSICAL REVIEW B
- Self-consistent hybrid functional for condensed systems
- (2014) Jonathan H. Skone et al. PHYSICAL REVIEW B
- Bandgap calculations and trends of organometal halide perovskites
- (2014) Ivano E. Castelli et al. APL Materials
- Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
- (2013) Constantinos C. Stoumpos et al. INORGANIC CHEMISTRY
- Sequential deposition as a route to high-performance perovskite-sensitized solar cells
- (2013) Julian Burschka et al. NATURE
- Optimized norm-conserving Vanderbilt pseudopotentials
- (2013) D. R. Hamann PHYSICAL REVIEW B
- Perovskite-Based Solar Cells
- (2013) G. Hodes SCIENCE
- CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions
- (2012) In Chung et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
- (2012) Sivan Refaely-Abramson et al. PHYSICAL REVIEW LETTERS
- Density-based mixing parameter for hybrid functionals
- (2011) Miguel A. L. Marques et al. PHYSICAL REVIEW B
- Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide
- (2011) Christoph Friedrich et al. PHYSICAL REVIEW B
- Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory
- (2011) S. Sharma et al. PHYSICAL REVIEW LETTERS
- Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs
- (2010) Tomomi Shimazaki et al. JOURNAL OF CHEMICAL PHYSICS
- Defect levels through hybrid density functionals: Insights and applications
- (2010) Audrius Alkauskas et al. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
- ABINIT: First-principles approach to material and nanosystem properties
- (2009) X. Gonze et al. COMPUTER PHYSICS COMMUNICATIONS
- First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential
- (2009) Tomomi Shimazaki et al. JOURNAL OF CHEMICAL 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
- Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
- (2009) Akihiro Kojima et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Band structure calculations based on screened Fock exchange method
- (2008) Tomomi Shimazaki et al. CHEMICAL PHYSICS LETTERS
- The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
- (2008) A Stroppa et al. NEW JOURNAL OF PHYSICS
- Study on mid-IR NLO crystals CsGe(BrxCl1−x)3
- (2008) Zhi-Guang Lin et al. OPTICAL MATERIALS
- Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
- (2008) Paula Mori-Sánchez et al. PHYSICAL REVIEW LETTERS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More