Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb): a DFT study using HSE06

Density functional theory has been used to investigate crystal structure, effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb) as UV-light-responsive photocatalysts.

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Synthesis, X-ray structure, density functional theory (DFT) study on electronic and optical properties of a novel 2D-polyoxovanadate anionic compound

Inorganic Chemistry Communications ◽

10.1016/j.inoche.2010.07.016 ◽

2010 ◽

Vol 13 (11) ◽

pp. 1281-1284 ◽

Cited By ~ 11

Author(s):

Yi-Ping Tong ◽

Guo-Tian Luo ◽

Wen Zhou ◽

Seik Weng Ng

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Dft Study ◽

Functional Theory ◽

X Ray ◽

Electronic And Optical Properties ◽

Structure Density

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Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study

International Journal of Quantum Chemistry ◽

10.1002/qua.26786 ◽

2021 ◽

Author(s):

Md. Abdul Momin ◽

Md. Aminul Islam ◽

Abhijit Majumdar

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Quantum Dot ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties

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Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413061 ◽

2021 ◽

pp. 413061

Author(s):

Shahran Ahmed ◽

Sadiq Shahriyar Nishat ◽

Alamgir Kabir ◽

A.K.M. Sarwar Hossain Faysal ◽

Tarique Hasan ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties

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Density functional theory studies of structural, electronic and optical properties of cubic 3d-transition metal nitrides

Intermetallics ◽

10.1016/j.intermet.2021.107272 ◽

2021 ◽

Vol 137 ◽

pp. 107272

Author(s):

B.O. Mnisi ◽

E.M. Benecha ◽

M.M. Tibane

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Transition Metal ◽

Density Functional ◽

Metal Nitrides ◽

Transition Metal Nitrides ◽

Functional Theory ◽

Electronic And Optical Properties

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Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2013.09.026 ◽

2013 ◽

Vol 207 ◽

pp. 140-146 ◽

Cited By ~ 1

Author(s):

Borhan Arghavani Nia ◽

Matin Sedighi ◽

Masoud Shahrokhi ◽

Rostam Moradian

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Cubic Phases

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Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106220 ◽

2022 ◽

Vol 137 ◽

pp. 106220

Author(s):

S. Chahib ◽

D. Fasquelle ◽

G. Leroy

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

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Crystal structure, vibrational spectra, optical properties and density functional theory approach of a picrate salt based on substituted triphenylphosphinium

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.11.103 ◽

2019 ◽

Vol 1180 ◽

pp. 163-169 ◽

Cited By ~ 3

Author(s):

Ting Li ◽

Zhi-Hao Gan ◽

Cai-Hong Liu ◽

Jia-Rong Zhou ◽

Xiao-Ping Liu ◽

...

Keyword(s):

Crystal Structure ◽

Density Functional Theory ◽

Optical Properties ◽

Vibrational Spectra ◽

Density Functional ◽

Theory Approach ◽

Functional Theory

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Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

Bulletin of Materials Science ◽

10.1007/s12034-021-02601-4 ◽

2022 ◽

Vol 45 (1) ◽

Author(s):

Bhila Oliver Mnisi

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

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A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halidesviafirst-principles calculations

New Journal of Chemistry ◽

10.1039/c9nj01400d ◽

2019 ◽

Vol 43 (24) ◽

pp. 9453-9457 ◽

Cited By ~ 3

Author(s):

Diwen Liu ◽

Huijuan Jing ◽

Rongjian Sa ◽

Kechen Wu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Solar Cells ◽

Comparative Study ◽

Density Functional ◽

Perovskite Solar Cells ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Metal Doped

To reduce the toxicity of Pb in perovskite solar cells, the structural stabilities, and electronic and optical properties of the mixed perovskites MAPb0.75B0.25I3(B = Mg, Ca, Sr, and Ba) were predicted using density functional theory.

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