Details

Autor(en) / Beteiligte

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

Titel

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

Ist Teil von

• European physical journal plus, 2021-02, Vol.136 (2), p.173, Article 173

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2021

Quelle

SpringerLink

Beschreibungen/Notizen

• In this study, we have examined the structure, electronic, optical and thermoelectric properties of BaMg 2 X 2 (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 ε 1 (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.