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1. Full Text A generalized solid-state nudged elastic band method
by Sheppard, Daniel and Xiao, Penghao and Chemelewski, William and Johnson, Duane D and Henkelman, Graeme
Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 7, pp. 074103 - 074103-8
A generalized solid-state nudged elastic band (G-SSNEB) method is presented for determining reaction pathways of solid-solid transformations involving both... 
elasticity | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OMEGA-MARTENSITIC-TRANSFORMATION | solid-state phase transformations | cadmium compounds | TITANIUM | nucleation | II-VI semiconductors | MINIMUM ENERGY PATHS | density functional theory | crystal structure | SADDLE-POINTS | DYNAMICS | deformation | wide band gap semiconductors
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2. Thermally controlling the singlet-triplet energy gap of a diradical in the solid state
by Su, Yuanting and Wang, Xingyong and Wang, Lei and Zhang, Zaichao and Wang, Xinping and Song, You and Power, Philip P
Chemical Science, ISSN 2041-6520, 09/2016, Volume 7, Issue 10, pp. 6514 - 6518
Diradicals, molecules with two unpaired electrons, are reactive intermediates that play an important role in many fields. Their defining feature is the energy... 
Exchange | Solid state | Energy gap | Electronics | Constants | Coupling | Information dissemination | Crystal structure
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3. Full Text Accurate solid-state band gaps via screened hybrid electronic structure calculations
by Brothers, Edward N and Izmaylov, Artur F and Normand, Jacques O and Barone, Verónica and Scuseria, Gustavo E
Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 129, Issue 1, p. 011102
The band energy differences of solids calculated with screened hybrid density functionals, such as the functional of Heyd-Scuseria-Ernzerhof (HSE), reproduce... 
ENERGY | APPROXIMATION | PBE0 MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXACT EXCHANGE | OPTICAL-TRANSITIONS | DENSITY-FUNCTIONAL THEORY | WALLED CARBON NANOTUBES | EXTENDED SYSTEMS | HARTREE-FOCK
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4. Full Text Solid state dielectric screening versus band gap trends and implications
by Ravichandran, Ram and Wang, Alan X and Wager, John F
Optical Materials, ISSN 0925-3467, 10/2016, Volume 60, Issue C, pp. 181 - 187
High-frequency (optical) and low-frequency (static) dielectric constant versus band gap trends, as well as index of refraction versus band gap trends are... 
Static dielectric constant | Band gap | Polar optical phonon scattering | Optical dielectric constant | Index of refraction | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | REFRACTIVE-INDEX | ENERGY-GAP | MODEL | OPTICS | Semiconductors | Ionization | Analysis | Electric properties
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5. Comprehensive control of voltage loss enables 11.7% efficient solid-state dye-sensitized solar cells
by Weiwei Zhang and Yongzhen Wu and Hee Won Bahng and Yiming Cao and Chenyi Yi and Yasemin Saygili and Jingshan Luo and Yuhang Liu and Ladislav Kavan and Jacques-E Moser and Anders Hagfeldt and He Tian and Shaik Mohammed Zakeeruddin and Wei-Hong Zhu and Michael Grätzel
Energy & Environmental Science, ISSN 1754-5692, 01/2018, Volume 11, Issue 7, pp. 1779 - 1787
The relatively large voltage loss (Vloss) in excitonic type solar cells severely limits their power conversion efficiencies (PCEs). Here, we report a... 
Solar cells | Recombination | Dyes | Solar power | Open circuit voltage | Molecular chains | Solidification | Engineering | Regeneration | Solid state | Electron recombination | Photovoltaic cells | Energy conversion | Voltage | Volatile organic compounds--VOCs | Photovoltaics
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6. Full Text Comprehensive control of voltage loss enables 11.7% efficient solid-state dye-sensitized solar cells
by Zhang, Weiwei and Wu, Yongzhen and Bahng, Hee Won and Cao, Yiming and Yi, Chenyi and Saygili, Yasemin and Luo, Jingshan and Liu, Yuhang and Kavan, Ladislav and Moser, Jacques-E and Hagfeldt, Anders and Tian, He and Zakeeruddin, Shaik Mohammed and Zhu, Wei-Hong and Grätzel, Michael
Energy and Environmental Science, ISSN 1754-5692, 07/2018, Volume 11, Issue 7, pp. 1779 - 1787
The relatively large voltage loss (V-loss) in excitonic type solar cells severely limits their power conversion efficiencies (PCEs). Here, we report a... 
ENGINEERING, CHEMICAL | ENVIRONMENTAL SCIENCES | DONOR | ENERGY & FUELS | PERFORMANCE | ORGANIC SENSITIZERS | PI-A | HIGHLY-EFFICIENT | ABSORPTION | CHEMISTRY, MULTIDISCIPLINARY | ACCEPTOR
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7. Full Text Double‐Layer Polymer Electrolyte for High‐Voltage All‐Solid‐State Rechargeable Batteries
by Zhou, Weidong and Wang, Zhaoxu and Pu, Yuan and Li, Yutao and Xin, Sen and Li, Xiaofang and Chen, Jianfeng and Goodenough, John B
Advanced Materials, ISSN 0935-9648, 01/2019, Volume 31, Issue 4, pp. e1805574 - n/a
No single polymer or liquid electrolyte has a large enough energy gap between the empty and occupied electronic states for both dendrite‐free plating of a... 
interfaces | polymer Li+ conductivity | lithium batteries | rechargeable batteries | conductivity | polymer Li | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | THERMOCHEMISTRY | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTROCHEMICAL STABILITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | IONIC-CONDUCTIVITY | CHEMISTRY, MULTIDISCIPLINARY | CHALLENGES | SECONDARY BATTERIES | TRANSPORT | FABRICATION | ANODE | LITHIUM | Electric potential | Electron states | Energy gap | Electrolytes | Lithium | Oxidation | Ethylene oxide | Polymers | Anodes | Dendritic structure | Cathodes | Rechargeable batteries
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8. Full Text Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
by Refaely-Abramson, Sivan and Jain, Manish and Sharifzadeh, Sahar and Neaton, Jeffrey B and Kronik, Leeor
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2015, Volume 92, Issue 8
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally tuned range-separated hybrid density... 
PHYSICS, CONDENSED MATTER | DESIGN | ELECTRON-HOLE EXCITATIONS | SHAM ORBITAL ENERGIES | SEMICONDUCTORS | GREENS-FUNCTION | QUASI-PARTICLE | EXCHANGE | SPECTRA | BAND-GAP PROBLEM | AB-INITIO CALCULATION | Physics - Materials Science
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9. Full Text Atomic Solid State Energy Scale
by Pelatt, Brian D and Ravichandran, Ram and Wager, John F and Keszler, Douglas A
Journal of the American Chemical Society, ISSN 0002-7863, 10/2011, Volume 133, Issue 42, pp. 16852 - 16860
A plot of electron affinity (EA) and ionization potential (IP) versus energy band gap (E G) for 69 binary closed-shell inorganic semiconductors and insulators... 
THIN-FILMS | OXIDE CLUSTERS | CHEMICAL-BOND | TEMPERATURE-DEPENDENCE | GAP | OPTICAL-PROPERTIES | BAND-STRUCTURE | CHEMISTRY, MULTIDISCIPLINARY | PHOTOELECTRON-SPECTROSCOPY | ELECTRONIC-STRUCTURE | SULFIDE | Ionization energy | Measurement | Semiconductors | Electron affinity | Analysis | Atomic properties | Electric properties
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10. Gradient-band-gap strategy for efficient solid-state PbS quantum-dot sensitized solar cells (Electronic supplementary information (ESI) available: Experimental details and additional figures. See DOI: 10.1039/c9nr00324j)
by Chengfeng Ma and Chengwu Shi and Kai Lv and Chao Ying and Shasha Fan and Yang Yang
Nanoscale, ISSN 2040-3364, 01/2019, Volume 11, Issue 17, pp. 8402 - 8407
To improve charge separation and enhance open-circuit voltage (Voc) in solid-state quantum-dot sensitized solar cells (QDSCs), gradient-band-gap PbS... 
Solar cells | Short circuits | Quantum dots | Optimization | Open circuit voltage | Solid state | Photoelectric effect | Energy gap | Photocurrent | Photovoltaic cells | Lead sulfides | Spin coating | Photoelectricity | Sodium sulfide
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11. Full Text Cyanide‐Assembled d10 Coordination Polymers and Cycles: Excited State Metallophilic Modulation of Solid‐State Luminescence
by Belyaev, Andrey and Eskelinen, Toni and Dau, Thuy Minh and Ershova, Yana Yu and Tunik, Sergey P and Melnikov, Alexei S and Hirva, Pipsa and Koshevoy, Igor O
Chemistry – A European Journal, ISSN 0947-6539, 01/2018, Volume 24, Issue 6, pp. 1404 - 1415
The series of cyanide‐bridged coordination polymers [(P2)CuCN]n (1), [(P2)Cu{M(CN)2}]n (M=Cu 3, Ag 4, Au 5) and molecular tetrametallic clusters... 
heterometallic complexes | phosphane ligands | Group 11 elements | luminescence | cyanides | Cyanide | Metal bonding | Metals | Emission analysis | Luminescence | Fluorescence | Theoretical analysis | Cyanides | Crystallography | Energy gap | Quantum efficiency | Chemical bonds | Phosphorescence | Polymers | Copper | Charge transfer | Bonding | Quantum theory | Gold | Coordination polymers | Computer simulation | Emissions | Solid state | Silver | Benzene | Computer applications | Ligands | Metal-metal bonding
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12. Full Text An Electron Acceptor with Broad Visible–NIR Absorption and Unique Solid State Packing for As‐Cast High Performance Binary Organic Solar Cells
by Shi, Xueliang and Liao, Xunfan and Gao, Ke and Zuo, Lijian and Chen, Jingde and Zhao, Jingbo and Liu, Feng and Chen, Yiwang and Jen, Alex K.‐Y
Advanced Functional Materials, ISSN 1616-301X, 08/2018, Volume 28, Issue 33, pp. 1802324 - n/a
A novel acceptor–donor–acceptor (A–D–A) type electron acceptor 6TIC‐4F with terthieno[3,2‐b]thiophene (6T) as the core unit is rationally designed and... 
organic solar cells | X‐ray diffraction | nonfullerene acceptors | near‐infrared semiconductors | X-ray diffraction | near-infrared semiconductors | PHYSICS, CONDENSED MATTER | DESIGN | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | NON-FULLERENE ACCEPTORS | CHEMISTRY, PHYSICAL | LOW ENERGY-LOSSES | 13-PERCENT EFFICIENCY | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | BAND-GAP | PHASE-SEPARATION | POLYMER | Solar cells | Thiophene | Semiconductors | Solar batteries | Analysis | Organic chemistry | Absorption | Photovoltaic cells | Crystallography | Energy conversion efficiency
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13. Full Text Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
by Tran, Fabien and Doumont, Jan and Kalantari, Leila and Huran, Ahmad W and Marques, Miguel A. L and Blaha, Peter
Journal of Applied Physics, ISSN 0021-8979, 09/2019, Volume 126, Issue 11, p. 110902
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the... 
ORBITAL MOMENT | PHYSICS, APPLIED | HYBRID FUNCTIONALS | TRANSITION-METAL OXIDES | KINETIC-ENERGY-DENSITY | SEMICONDUCTOR BAND-GAPS | MAGNETIC-STRUCTURES | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | GENERALIZED GRADIENT APPROXIMATION | ELECTRONIC-STRUCTURE | Physics - Materials Science
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