Opto-electronic and thermoelectric properties of MgIn2X4 (X = S, Se) spinels via ab-initio calculations

Q Mahmood; M Rashid; Qurat-Ul-Ain; N A Noor; M Gul Bahar Ashiq; Shahid M Ramay; Asif Mahmood

doi:10.1016/j.jmgm.2019.01.010

Opto-electronic and thermoelectric properties of MgIn₂X₄ (X = S, Se) spinels via ab-initio calculations

J Mol Graph Model. 2019 May:88:168-173. doi: 10.1016/j.jmgm.2019.01.010. Epub 2019 Jan 21.

Authors

Q Mahmood¹, M Rashid², Qurat-Ul-Ain³, N A Noor⁴, M Gul Bahar Ashiq⁵, Shahid M Ramay⁶, Asif Mahmood⁷

Affiliations

¹ Department of Physics, Faculty of science, Imam Abdulrahman bin Faisal University, P.O. 383, Dammam 31113, Saudi Arabia.
² COMSATS Institute of Information Technology, 44000, Islamabad, Pakistan.
³ Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan.
⁴ Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Pakistan. Electronic address: naveedcssp@gmail.com.
⁵ Department of Physics, College of Science, Majmaah University, P.O. Box no. 1712, Al-Zulfi, 11932, Saudi Arabia. Electronic address: m.ashiq@mu.edu.sa.
⁶ Physics and Astronomy Department, College of Science, King Saud University, Riyadh, Saudi Arabia.
⁷ College of Engineering, Chemical Engineering Department, King Saud University, Riyadh, Saudi Arabia.

PMID: 30708283
DOI: 10.1016/j.jmgm.2019.01.010

Abstract

The structural behavior of MgIn₂X₄ (X = S, Se) has been elaborated by FP-LAPW + lo method as included in the Wien2k code. The stability of the phase has been confirmed by negative formation energy (-1.24 eV for MgIn₂S₄ and -0.78 eV for MgIn₂Se₄). The band gap dependent opto-electronic and thermoelectric properties are realized by modified Becke-Johnson exchange potential. The electronic band gap tuned from ultraviolet to visible (3.1 eV and 1.9 eV) by replacing the S with Se that motivated the studied spinels for photovoltaic and solar applications. Moreover, the attenuation of light, dispersion, transparency, reflection and energy loss when light scattered from material are discussed as function of energy. The thermal conductivity to electrical conductivity ratio, potential gradient and thermal efficiency in the range 0.78-0.80 are elaborated. The comparative study of opto-electronic and thermoelectric properties for energy harvesting increases the potential for optoelectronic than thermoelectric applications.

Keywords: Absorption of light; Electronic band gap; Energy harvesting applications; Photovoltaic devices; Thermal conductivity.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Aluminum Oxide / chemistry
Electric Conductivity*
Indium / chemistry*
Magnesium / chemistry*
Magnesium Oxide / chemistry
Selenium / chemistry*
Temperature
Thermal Conductivity*

Substances

spinell
Indium
Magnesium Oxide
Selenium
Magnesium
Aluminum Oxide