Structural, electronic and thermoelectric properties of the intermetallic materials based on Mg2X (X= Si, Ge, Sn): DFT calculations

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dc.contributor.authorIbrir, Miloud
dc.contributor.authorHadjab, Moufdi
dc.contributor.authorLakel, SaidSaid
dc.contributor.authorMeggag, ,NafissaNafissa
dc.date.accessioned2023-05-02T10:43:49Z
dc.date.available2023-05-02T10:43:49Z
dc.date.issued2017-12-25
dc.descriptionArticleen_US
dc.description.abstractThe scope of this work is the investigation of the physical properties of chalcopyrite materials using ab-initio methods in order to simulate a new structure of thin-films photovoltaic cells with high conversion efficiency. In the first framework, we obtained the results of calculations based on Density Functional Theory (DFT) using the full-potential linearized augmented plane wave method (FP-LAPW) as involved in the WIEN2K computational package. For the exchange-correlation potential, the local density approximation (LDA) was used to calculate the lattice parameters, Bulk modulus and its first derivative as well as the densities of states of the intermetallic semiconductors materials based on Mg2X (X=Si, Ge and Sn). The semi-local Becke-Johnson (mBJ) potential and its modified form proposed by Tran and Blaha (TB-mBJ) were also used for studying the electronic and thermoelectric properties; (merit factor, Seebeck coefficient, electronic conductivity). The achieved results were compared to computational works and other data acquired experimentally.en_US
dc.identifier.citationIbrir, Miloud . Hadjab, Moufdi. Lakel ,Said. Meggag ,Nafissa. Structural, electronic and thermoelectric properties of the intermetallic materials based on Mg2X (X= Si, Ge, Sn): DFT calculations. International Journal of Energetica. Vo2. No 02.25/12/2017.faculty of technology. university of el oued. [visited in ../../….]. available from [copy the link here]en_US
dc.identifier.issn2543-3717
dc.identifier.urihttp://dspace.univ-eloued.dz/handle/123456789/21212
dc.language.isoenen_US
dc.publisherجامعة الوادي - university of el oueden_US
dc.subjectFP-LAPW, Science Research, publicationen_US
dc.titleStructural, electronic and thermoelectric properties of the intermetallic materials based on Mg2X (X= Si, Ge, Sn): DFT calculationsen_US
dc.typeArticleen_US

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