Anionic variations for BaMg2X2 (X = N to Bi) compounds by density functional theory

G. Murtaza; Abdul Ahad Khan; Murefah Mana AL-Anazy; Amel Laref; Qasim Mahmood; Zeshan Zada; Muhammad Aman

doi:10.1140/epjp/s13360-021-01143-2

2021 Impact factor 3.758

EPJ PLUS - Condensed Matter and Complex Systems

Eur. Phys. J. Plus (2021) 136: 173
https://doi.org/10.1140/epjp/s13360-021-01143-2

Regular Article

Anionic variations for BaMg₂X₂ (X = N to Bi) compounds by density functional theory

G. Murtaza¹^,2^a, Abdul Ahad Khan³, Murefah Mana AL-Anazy⁴, Amel Laref⁵, Qasim Mahmood⁶^,7, Zeshan Zada¹ and Muhammad Aman¹

¹ Materials Modelling Lab, Department of Physics, Islamia College Peshawar, 25120, Peshawar, Khyber Pakhtunkhwa, Pakistan
² Department of Mathematics and Natural Sciences, Prince Mohammad Bin Fahd University, P. O. Box 1664, 31952, Alkhobar, Kingdom of Saudi Arabia
³ Department of Physics, University of the Peshawar, Peshawar, Khyber Pakhtunkhwa, Pakistan
⁴ Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, 1167, Riyadh, Kingdom of Saudi Arabia
⁵ Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Kingdom of Saudi Arabia
⁶ Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia
⁷ Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia

^a murtaza@icp.edu.pk

Received: 8 September 2020
Accepted: 21 January 2021
Published online: 3 February 2021

Abstract

In this study, we have examined the structure, electronic, optical and thermoelectric properties of BaMg₂X₂ (X = N, P, As, Sb, Bi) compounds by density functional theory. The energy band gap decreases by replacing the pnictogen elements (N to Bi), while all the compounds show semiconducting nature having mix direct (Г–Г) and indirect (Г–M) band gaps with values in the range (2.49–0.90 eV) and are well in good agreement with other calculations. Strong hybridization between X-s/p and Ba-f/d states present among valence and conduction bands is necessary for electrical transport. The static value of the reflectivity R(0) and real part of dielectric function ε₁(0) vary inversely with the energy band gap (E_g). The thermoelectric properties are studied through BoltzTraP code in the temperature range between 300 and 800 K. All the compounds are P-type thermoelectric materials because the hole carriers dominate the electronic transport.