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RESEARCH PAPER · RSC Advances · 2019

First principles study for band engineering of KNbO 3 with 3d transition metal substitution

Yunting Liang, Guosheng Shao

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First principles study for band engineering of KNbO 3 with 3d transition metal substitutionOriginalTheoretical formulation of Na 3 AO 4 X (A = S/Se, X = F/Cl) as high-performance solid electrolytes for all-solid-state sodium batteries31Strain engineering of ferroelectric KNbO 3 for bulk photovoltaic applications: an insight from density functional theory calculations25Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Perovskites for Solar Cell Applications Using High-Throughput Frameworks8Fabrication of Illumination-Dependent Cu/p-Si Schottky Barrier Diodes by Sandwiching MoO3 Nanoplates as an Interfacial Layer via JNSP Technique37Crystal Structure, Phase Transitions and Photoferroelectric Properties of KNbO3-Based Lead-Free Ferroelectric Ceramics: A Brief Review53First‐principles Studies of Band Gap Engineering in Ferroelectric Oxides6Theoretical study impurities intermediate band material based on Sn heavily doped ZnO by first principles11Solar energy harvesting with ferroelectric materials6High temperature dielectric properties and magnetic behavior of K1–xCaxNbO3 ceramic7Transport of Sodium Ions in Solids: Progress in First‐Principle Theoretical Formulation of Potential Solid Sodium‐Ion Electrolytes17First principal calculations of electronic, optical and magnetic properties of cubic K 1−x Y x NbO 3 (Y = Fe, Ni)20Effect of Fe3+ doping on the ferrielectric and magnetic properties of KNbO3 ceramics12The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study2The magnetic properties of pressurized CsV 3 Sb 5 calculated by using a hybrid functional3Optical absorption by design in a ferroelectric : co-doping in BaTiO30Enhanced Visible Photocatalytic Hydrogen Evolution of KN-Based Semiconducting Ferroelectrics via Band-Gap Engineering and High-Field Poling35Prediction of nature of band gap of perovskite oxides (ABO3) using a machine learning approach71Optical Properties of Metal Oxide-Based Perovskite Structures2Improving the photostriction of Na0.5Bi0.5TiO3-based lead-free ceramics by Bi nonstoichiometry9Investigation of external isotropic pressure effect on widening of bandgap, mechanical, thermodynamic, and optical properties of rubidium niobate using first-principles calculations for photocatalytic application20To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study20Microstructures and photovoltaic effect of KNbO 3 –SrCo 0.5 Hf 0.5 O 3− δ ferroelectric semiconductors6Effect of non-local hybrid functional on electronic band structure, manipulation of photocatalytic properties and optical response of Cu alloyed NaMgF310Optimized photodegradation of palm oil agroindustry waste effluent using multivalent manganese–modified black titanium dioxide8The effect of defects induced by polarization on bandgap evolution and photovoltaic performance in KN-based semiconducting ferroelectric ceramics7Effect of defect‐induced bandgap intermediate states on the photovoltaic performance of KN‐based ferroelectric ceramics1First principles insight into magnetic and optoelectronic properties of Ni doped KNbO3 perovskite6Investigations of Pressurized Lu–N–H Materials by Using the Hybrid Functional9First-principles calculations to investigate effect of pressure on physical properties of LiNbO3 perovskite for photocatalytic application29Insight into electronic, magnetic and optical properties of KMnxNb1-xO3 compound0Study of electronic and magnetic properties of Mn-doped KNbO3: A first-principles approach5Investigation of structural, mechanical, electronic and optical responses of Ga doped aluminum arsenide for optoelectronic applications: By first principles5Pressure-induced physical properties of KNbO3 using first-principles calculations for photocatalytic application23Band Gap and Polarization Tuning of Ion-Doped XNbO3 (X = Li, K, Na, Ag) for Photovoltaic and Energy Storage Applications8Doping Effects on the Multiferroic Properties of KNbO3 Nanoparticles5A Perovskite Ferroelectric KNbO3-A(Ni1/2Sn1/2)O3 for Photocatalytic Hydrogen Production (A = Ba, Sr, Ca)1Unlocking the secrets of pressure-driven physical properties of NaNbO3 perovskite-oxide: A computational insight18Quantum Circuit Learning for Predicting Nature of Band Gap of Perovskite Oxides3Effect of Hydrostatic Pressure on Structural, X-Ray Diffraction, Electronic, Optical and Thermoelectric Features of XNbO3 (X = Na, K) Perovskites for Renewable Energy Application: A First Principles Study6First‐Principles and SCAPS‐1D Exploration of CsXO 3 (X = Ta, Nb) as Promising Materials for Photocatalytic and Solar Cell Applications4Ta-induced electronic reconstruction in CaSiO 3 : wide-band-gap modulation, emergent metallic behavior, and multifunctional response from first-principles0V-doped KNbO 3 perovskite for enhanced photocatalytic hydrogen production from first-principles calculations2The Modification of Nitrogen to Modulate Perovskite for the Application of p-Type Transparent Conductive Oxides0Identifying A/B-Site Effects and Screening of β-ABO 2 Ferroelectrics toward Optoelectronic Functionality0Theoretical study of the reaction mechanism of methane dry reforming over Ni4@Al2O3 and Ni3Fe@Al2O3 catalysts1Impact of Ti substitution on optical properties and dielectric behaviour of perovskite CaMnO₃1

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  1. Theoretical formulation of Na 3 AO 4 X (A = S/Se, X = F/Cl) as high-performance solid electrolytes for all-solid-state sodium batteries

    Journal of Materials Chemistry A · 2019-01-01

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  2. Strain engineering of ferroelectric KNbO 3 for bulk photovoltaic applications: an insight from density functional theory calculations

    Journal of Physics Condensed Matter · 2019-08-30

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  3. Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Perovskites for Solar Cell Applications Using High-Throughput Frameworks

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  4. Fabrication of Illumination-Dependent Cu/p-Si Schottky Barrier Diodes by Sandwiching MoO3 Nanoplates as an Interfacial Layer via JNSP Technique

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    P. Vivek, J. Chandrasekaran, R. Marnadu, S. Maruthamuthu

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  5. Crystal Structure, Phase Transitions and Photoferroelectric Properties of KNbO3-Based Lead-Free Ferroelectric Ceramics: A Brief Review

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    Dawei Wang, Ge Wang, Zhilun Lu, Zaid Ghalib Abdul-kadhim Al-Jlaihawi, Antonio M. Feteira

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  6. First‐principles Studies of Band Gap Engineering in Ferroelectric Oxides

    Israel Journal of Chemistry · 2020-05-25

    Ilya Grinberg

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  7. Theoretical study impurities intermediate band material based on Sn heavily doped ZnO by first principles

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  8. Solar energy harvesting with ferroelectric materials

    Elsevier eBooks · 2020-10-16

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  9. High temperature dielectric properties and magnetic behavior of K1–xCaxNbO3 ceramic

    Physica B Condensed Matter · 2020-11-28

    Guilin Song, Yichen Song, Ju Su, Ke Zhang, Luyao Xing, Haigang Yang, Na Zhang

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  10. Transport of Sodium Ions in Solids: Progress in First‐Principle Theoretical Formulation of Potential Solid Sodium‐Ion Electrolytes

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  11. First principal calculations of electronic, optical and magnetic properties of cubic K 1−x Y x NbO 3 (Y = Fe, Ni)

    Physica Scripta · 2021-07-30

    Muhammad Hasnain Jameel, Te-Te Xu, Zhenyi Jiang, Mohd Arif Agam, Muhammad Sufi Roslan, Afroj Farhina, Maytham Qabel Hamzah, Faiza Rafique

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  12. Effect of Fe3+ doping on the ferrielectric and magnetic properties of KNbO3 ceramics

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  13. The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study

    Chemical Physics Letters · 2021-10-07

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  14. The magnetic properties of pressurized CsV 3 Sb 5 calculated by using a hybrid functional

    Physical Chemistry Chemical Physics · 2022-01-01

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  15. Optical absorption by design in a ferroelectric : co-doping in BaTiO3

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  16. Enhanced Visible Photocatalytic Hydrogen Evolution of KN-Based Semiconducting Ferroelectrics via Band-Gap Engineering and High-Field Poling

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  17. Prediction of nature of band gap of perovskite oxides (ABO3) using a machine learning approach

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  18. Optical Properties of Metal Oxide-Based Perovskite Structures

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  19. Improving the photostriction of Na0.5Bi0.5TiO3-based lead-free ceramics by Bi nonstoichiometry

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  20. Investigation of external isotropic pressure effect on widening of bandgap, mechanical, thermodynamic, and optical properties of rubidium niobate using first-principles calculations for photocatalytic application

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  21. To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study

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  22. Microstructures and photovoltaic effect of KNbO 3 –SrCo 0.5 Hf 0.5 O 3− δ ferroelectric semiconductors

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  23. Effect of non-local hybrid functional on electronic band structure, manipulation of photocatalytic properties and optical response of Cu alloyed NaMgF3

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  25. The effect of defects induced by polarization on bandgap evolution and photovoltaic performance in KN-based semiconducting ferroelectric ceramics

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  34. Band Gap and Polarization Tuning of Ion-Doped XNbO3 (X = Li, K, Na, Ag) for Photovoltaic and Energy Storage Applications

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  35. Doping Effects on the Multiferroic Properties of KNbO3 Nanoparticles

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  36. A Perovskite Ferroelectric KNbO3-A(Ni1/2Sn1/2)O3 for Photocatalytic Hydrogen Production (A = Ba, Sr, Ca)

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  37. Unlocking the secrets of pressure-driven physical properties of NaNbO3 perovskite-oxide: A computational insight

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  38. Quantum Circuit Learning for Predicting Nature of Band Gap of Perovskite Oxides

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  39. Effect of Hydrostatic Pressure on Structural, X-Ray Diffraction, Electronic, Optical and Thermoelectric Features of XNbO3 (X = Na, K) Perovskites for Renewable Energy Application: A First Principles Study

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