Structural, optoelectronic and thermal response of new stable MgBe2X2 (X = As, P) Zintl phases: First-principles calculation

•Investigation of the electronic, optical and transport properties of Zintl-Phase MgBe2X2 (X = As, P) is done by first-principles calculations.•The electronic band structure and density of states (DOS) show the semiconductor nature of both compounds.•The optimized energy-volume curves, negative form...

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Veröffentlicht in:	Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2023-01, Vol.287, p.116136, Article 116136
Hauptverfasser:	Ain, Quratul, Ullah, Hamid, Munir, Junaid, Sayed Yousef, El
Format:	Artikel
Sprache:	eng
Schlagworte:	Dispersion curve analysis Electronic structure Figure of merit First principles First-principles calculations Free energy Heat of formation High temperature Mathematical analysis Optical properties Optoelectronic devices Phases Power factor Room temperature Thermal response Thermoelectric materials Zintl phases
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