Study of optoelectronic and transport properties of MgLu2Z4 (Z=S, Se) spinels for optoelectronic and energy harvesting applications

Ghulam M. Mustafa; N. A. Noor; M. Waqas Iqbal; M. Sajjad; M. A. Naeem; Q. Mahmood; H. M. Shaikh; Asif Mahmood; Waheed Al-Masry

doi:10.1016/j.mssp.2020.105452

Study of optoelectronic and transport properties of MgLu₂Z₄ (Z=S, Se) spinels for optoelectronic and energy harvesting applications

Ghulam M. Mustafa, N. A. Noor, M. Waqas Iqbal, M. Sajjad, M. A. Naeem, Q. Mahmood, H. M. Shaikh, Asif Mahmood, Waheed Al-Masry

Research output: Journal Publication › Article › peer-review

40 Citations (Scopus)

Abstract

Intense research has been done to build materials that are potential candidates for energy storage applications. Spinels are of great interest in this respect because they have vast potential to be used in Mg-based batteries. To explore their energy storage as well as transport response, we calculate Mg-based spinels, namely MgLu₂Z₄ (Z[dbnd]S, Se). The full potential linearized augmented plane wave method has been used to examine their optoelectronic and transport response. An increase in the lattice constant has been observed by replacing S with Se, and our calculated values are in good agreement with those obtained experimentally. The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJ), has been used to study the optoelectronic and thermoelectric characteristics of the respective spinels. The dependence of these properties on the bandgap has also been observed. Replacing S with Se resulted in the transformation of the electronic bandgap from near-infrared to the visible region (MgLu₂S₄: 2.60 eV and MgLu₂Se₄: 2.00 eV). These results showed that these materials have the potential to be used in optoelectronic devices. The optical properties are discussed as a function of energy. Besides, the thermal transports are discussed with the help of Seebeck coefficient and figure of merit as a function of chemical potential and temperature.

Original language	English
Article number	105452
Journal	Materials Science in Semiconductor Processing
Volume	121
DOIs	https://doi.org/10.1016/j.mssp.2020.105452
Publication status	Published - Jan 2021
Externally published	Yes

Keywords

First-principle calculations
Magnesium based spinels
Optoelectronic properties
Transport properties

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.1016/j.mssp.2020.105452

Cite this

Mustafa, G. M., Noor, N. A., Iqbal, M. W., Sajjad, M., Naeem, M. A., Mahmood, Q., Shaikh, H. M., Mahmood, A., & Al-Masry, W. (2021). Study of optoelectronic and transport properties of MgLu₂Z₄ (Z=S, Se) spinels for optoelectronic and energy harvesting applications. Materials Science in Semiconductor Processing, 121, Article 105452. https://doi.org/10.1016/j.mssp.2020.105452

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title = "Study of optoelectronic and transport properties of MgLu2Z4 (Z=S, Se) spinels for optoelectronic and energy harvesting applications",

abstract = "Intense research has been done to build materials that are potential candidates for energy storage applications. Spinels are of great interest in this respect because they have vast potential to be used in Mg-based batteries. To explore their energy storage as well as transport response, we calculate Mg-based spinels, namely MgLu2Z4 (Z[dbnd]S, Se). The full potential linearized augmented plane wave method has been used to examine their optoelectronic and transport response. An increase in the lattice constant has been observed by replacing S with Se, and our calculated values are in good agreement with those obtained experimentally. The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJ), has been used to study the optoelectronic and thermoelectric characteristics of the respective spinels. The dependence of these properties on the bandgap has also been observed. Replacing S with Se resulted in the transformation of the electronic bandgap from near-infrared to the visible region (MgLu2S4: 2.60 eV and MgLu2Se4: 2.00 eV). These results showed that these materials have the potential to be used in optoelectronic devices. The optical properties are discussed as a function of energy. Besides, the thermal transports are discussed with the help of Seebeck coefficient and figure of merit as a function of chemical potential and temperature.",

keywords = "First-principle calculations, Magnesium based spinels, Optoelectronic properties, Transport properties",

author = "Mustafa, {Ghulam M.} and Noor, {N. A.} and Iqbal, {M. Waqas} and M. Sajjad and Naeem, {M. A.} and Q. Mahmood and Shaikh, {H. M.} and Asif Mahmood and Waheed Al-Masry",

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AU - Mustafa, Ghulam M.

AU - Noor, N. A.

AU - Iqbal, M. Waqas

AU - Sajjad, M.

AU - Naeem, M. A.

AU - Mahmood, Q.

AU - Shaikh, H. M.

AU - Mahmood, Asif

AU - Al-Masry, Waheed

PY - 2021/1

Y1 - 2021/1

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AB - Intense research has been done to build materials that are potential candidates for energy storage applications. Spinels are of great interest in this respect because they have vast potential to be used in Mg-based batteries. To explore their energy storage as well as transport response, we calculate Mg-based spinels, namely MgLu2Z4 (Z[dbnd]S, Se). The full potential linearized augmented plane wave method has been used to examine their optoelectronic and transport response. An increase in the lattice constant has been observed by replacing S with Se, and our calculated values are in good agreement with those obtained experimentally. The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJ), has been used to study the optoelectronic and thermoelectric characteristics of the respective spinels. The dependence of these properties on the bandgap has also been observed. Replacing S with Se resulted in the transformation of the electronic bandgap from near-infrared to the visible region (MgLu2S4: 2.60 eV and MgLu2Se4: 2.00 eV). These results showed that these materials have the potential to be used in optoelectronic devices. The optical properties are discussed as a function of energy. Besides, the thermal transports are discussed with the help of Seebeck coefficient and figure of merit as a function of chemical potential and temperature.

KW - First-principle calculations

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