Insight view of double perovskites Ba 2 XNbO 6 (X = Ho,Yb) for spintronics and thermoelectric applications

NdBaFe2–xCoxO5+δ Double Perovskites with Exsolved Co–Fe Alloy Nanoparticles as Highly Efficient and Stable Anodes for Direct Hydrocarbon Solid Oxide Fuel Cells

ACS Applied Energy Materials ◽

10.1021/acsaem.0c02042 ◽

2020 ◽

Author(s):

Jiadong Jiang ◽

Ying Zhang ◽

Xin Yang ◽

Yu Shen ◽

Tianmin He

Keyword(s):

Fuel Cells ◽

Solid Oxide Fuel Cells ◽

Solid Oxide ◽

Alloy Nanoparticles ◽

Double Perovskites ◽

Oxide Fuel ◽

Highly Efficient

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Machine learning for perovskite materials design and discovery

npj Computational Materials ◽

10.1038/s41524-021-00495-8 ◽

2021 ◽

Vol 7 (1) ◽

Author(s):

Qiuling Tao ◽

Pengcheng Xu ◽

Minjie Li ◽

Wencong Lu

Keyword(s):

Machine Learning ◽

Technological Innovation ◽

Future Development ◽

Rational Design ◽

Driving Forces ◽

Scientific Progress ◽

Double Perovskites ◽

Perovskite Materials ◽

Development Tendency ◽

Development Prospects

AbstractThe development of materials is one of the driving forces to accelerate modern scientific progress and technological innovation. Machine learning (ML) technology is rapidly developed in many fields and opening blueprints for the discovery and rational design of materials. In this review, we retrospected the latest applications of ML in assisting perovskites discovery. First, the development tendency of ML in perovskite materials publications in recent years was organized and analyzed. Second, the workflow of ML in perovskites discovery was introduced. Then the applications of ML in various properties of inorganic perovskites, hybrid organic–inorganic perovskites and double perovskites were briefly reviewed. In the end, we put forward suggestions on the future development prospects of ML in the field of perovskite materials.

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Machine-learning-assisted prediction of magnetic double perovskites

Physical Review Materials ◽

10.1103/physrevmaterials.3.084418 ◽

2019 ◽

Vol 3 (8) ◽

Cited By ~ 6

Author(s):

Anita Halder ◽

Aishwaryo Ghosh ◽

Tanusri Saha Dasgupta

Keyword(s):

Machine Learning ◽

Double Perovskites

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Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

Scientific Reports ◽

10.1038/s41598-021-86145-x ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Muhammad Faizan ◽

K. C. Bhamu ◽

Ghulam Murtaza ◽

Xin He ◽

Neeraj Kulhari ◽

...

Keyword(s):

Optical Properties ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Perovskite Solar Cells ◽

Dielectric Constants ◽

Maximum Efficiency ◽

Exchange Potential ◽

Double Perovskites ◽

Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

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First-principles study of lead-free double perovskites Rb2TeX6 (X = Cl, Br, and I) for solar cells and renewable energy

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115064 ◽

2021 ◽

Vol 266 ◽

pp. 115064

Author(s):

Q. Mahmood ◽

M.H. Alhossainy ◽

M.S. Rashid ◽

Tahani H. Flemban ◽

Hind Althib ◽

...

Keyword(s):

Renewable Energy ◽

Solar Cells ◽

First Principles ◽

Lead Free ◽

Double Perovskites ◽

First Principles Study

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Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

Journal of Materials Chemistry C ◽

10.1039/d1tc00989c ◽

2021 ◽

Author(s):

Samuel Silva dos Santos ◽

Michel L. Marcondes ◽

Ivan P. Miranda ◽

Pedro Rocha-Rodrigues ◽

Lucy Vitória Credidio Assali ◽

...

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Ab Initio ◽

Field Gradient ◽

Electric Polarization ◽

Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

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