Electronic Structure and Band Gap Modulation of Ba–S Compounds via Tuned Hybrid Functional Calculations

Sumbal Jamshaid; Hidetoshi Miyazaki; Koji Kimura; Koichi Hayashi; Peter Wellmann

doi:10.1039/d6ma00113k

January 1, 2026Materials AdvancesOpen Access

Electronic Structure and Band Gap Modulation of Ba–S Compounds via Tuned Hybrid Functional Calculations

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Key Points

This work aims to explore the electronic structure and band gap behavior of Ba-S compounds using theoretical and experimental methods.
Theoretical calculations using tuned hybrid functional methods to optimize crystal structures.
Synthesis of Ba-S films via e-beam evaporation and subsequent characterization of properties.
Optimization of crystal structures leads to significant modulation of band gap properties in Ba-S compounds.
Electronic property calculations provide insights into the mechanisms governing band gap variations.

Implication

Combined theoretical and experimental investigation reveals electronic properties in Ba-S compounds, indicating potential applications.

Abstract

This work presents a combined theoretical and experimental investigation of optimized crystal structural and electronic properties of Ba-S compounds (BaS, BaS₂, BaS₃). Films were synthesized via e-beam evaporation followed by...

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Cite This Study

Jamshaid et al. (2026) studied this question.

synapsesocial.com/papers/6a1fc6f7dee9eb8c0dce7d51 https://doi.org/10.1039/d6ma00113k

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Electronic Structure and Band Gap Modulation of Ba–S Compounds via Tuned Hybrid Functional Calculations

Key Points

Implication

Abstract

Discussion

Cite This Study

Electronic Structure and Band Gap Modulation of Ba–S Compounds via Tuned Hybrid Functional Calculations

Key Points

Implication

Abstract

Discussion

Cite This Study

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