Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study

Rizwan, M.; Naeem, Hamza; Naeem Ullah, H. M.; Usman, Z.; Amjed, Nouman; Abid, M.

doi:10.1007/s11082-023-05775-9

Opt Quant Electron

2023

DOI: 10.1007/s11082-023-05775-9

|View full text |Cite

Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study

M. Rizwan,

Hamza Naeem,

H. M. Naeem Ullah

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article5

Relationship

Self Cite0

Independent5

Authors

Journals

Cited by 6 publications

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

A First‐Principles Study of Manganese‐Based Perovskite‐Type Hydrides for Hydrogen Storage Application

Didi,

Bahhar,

Tahiri

et al. 2024

Physica Status Solidi (a)

View full text Add to dashboard Cite

Herein, a series of perovskite‐type hydride materials RMnH3 (R = Ca, Sr, and Ba) are investigated by density functional theory for solid‐state hydrogen storage. Their structural, mechanical, electronic, and optical properties are calculated and their thermodynamic, dynamic, and mechanical stability is assessed. All compounds crystallize in the undistorted cubic perovskite system with the Pm‐3m symmetry. The results from mechanical properties, based on parameters such as Poisson's ratio (ν) and the G/B ratio, indicate that CaMnH3 and SrMnH3 exhibit brittle behavior, primarily attributed to the dominance of ionic bonds, while BaMnH3 is distinguished by its ductility, resulting from a prevalence of covalent bonds. Additionally, the electronic structure analysis reveals that all examined hydrides possess metallic behavior. Further calculations of the optical properties are also performed, providing supplementary insights into the physical features of the hydrides. The gravimetric hydrogen storage capacities (Cwt%) are calculated, with values of 2.96 wt% for CaMnH3, 2.019 wt% for SrMnH3, and 1.513 wt% for BaMnH3, accompanied by respective desorption temperatures of 214.83, 193.42, and 145.43 K. Overall, these results highlight the potential of perovskite hydrides RMnH3 as promising materials for hydrogen storage applications, significantly contributing to a sustainable energy future.

show abstract

A First‐Principles Study of Manganese‐Based Perovskite‐Type Hydrides for Hydrogen Storage Application

Didi,

Bahhar,

Tahiri

et al. 2024

Physica Status Solidi (a)

View full text Add to dashboard Cite

show abstract

First principles study to investigate structural, optical properties and bandgap engineering of XSnI3(X=Rb, K, Tl, Cs) materials for solar cell applications

Jameel,

Tuama,

Yasin

et al. 2024

J Sol-Gel Sci Technol

View full text Add to dashboard Cite

Band structure study of pure and doped anatase titanium dioxide (TiO2) using first-principle-calculations: role of atomic mass of transition metal elements (TME) on band gap reduction

Ahmed,

Abdullah,

Mamand

et al. 2024

Opt Quant Electron

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study

Cited by 6 publications

References 30 publications

A First‐Principles Study of Manganese‐Based Perovskite‐Type Hydrides for Hydrogen Storage Application

A First‐Principles Study of Manganese‐Based Perovskite‐Type Hydrides for Hydrogen Storage Application

First principles study to investigate structural, optical properties and bandgap engineering of XSnI3(X=Rb, K, Tl, Cs) materials for solar cell applications

Band structure study of pure and doped anatase titanium dioxide (TiO2) using first-principle-calculations: role of atomic mass of transition metal elements (TME) on band gap reduction

Contact Info

Product

Resources

About