First-principles analysis of novel Mg-based group II-VI materials for advanced optoelectronics devices

Article Chemistry, Inorganic & Nuclear

First principles-based study about electronic, optical, and transport nature of novel A2ZnSe2 (A = K and Na) materials

Muhammad Salman Khan et al.

Summary: In this study, we investigated the optoelectronic and thermoelectric properties of cationic alkali metal-based ternary chalcogenides using density functional theory. The results showed that these materials are semiconductors with direct bandgaps, and they exhibit flat bands near the Fermi level in the valence band, indicating potential applications in electronic and optoelectronic devices. The computed density of states supported the semiconducting nature of the materials. In addition, the thermoelectric characteristics of these materials were examined, showing their potential for thermoelectric device applications.

JOURNAL OF SOLID STATE CHEMISTRY (2022)

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Article Chemistry, Inorganic & Nuclear

Investigation of structural, electronic and optical properties of potassium and lithium based ternary Selenoindate: Using first principles approach

Muhammad Salman Khan et al.

Summary: In this study, first principle-based calculations were performed on the structural and optoelectronic properties of AInSe(2) (A = K and Li) chalcopyrite type single crystals using density functional theory (DFT). The calculated results show that both materials are direct bandgap semiconductor types, with significant differences in their optical characteristics. The calculated optical properties are in good agreement with existing literature, providing valuable insights for further experimental and theoretical research on these materials.

JOURNAL OF SOLID STATE CHEMISTRY (2021)

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Article Engineering, Electrical & Electronic

Insight into the electronic, optical and transport nature of Al2CdX4 (X = S, Se and Te) employing the accurate mBJ approach: Novel materials for opto-electronic devices

Muhammad Salman Khan et al.

Summary: This study employed first principles calculations to investigate the electronic, optical, and thermoelectric properties of ternary Al2CdX4 (X = S, Se, Te) chalcogenides. The results showed that these materials are direct-band-gap materials with potential for use in a wide range of optoelectronic devices operating in the visible range. The calculated thermoelectric transport parameters indicated that these materials are efficient candidates for thermoelectric applications.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2021)

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Article Chemistry, Inorganic & Nuclear