Mutual alloying of XAs (X=Ga, In, Al) materials: Tuning the optoelectronic and thermodynamic properties for solar energy applications

Handle URI:
http://hdl.handle.net/10754/563366
Title:
Mutual alloying of XAs (X=Ga, In, Al) materials: Tuning the optoelectronic and thermodynamic properties for solar energy applications
Authors:
Haq, Bakhtiar Ul; Ahmed, Rashid; El Haj Hassan, Fouad; Khenata, Rabah; Kasmin, Mohd Khalid; Goumri-Said, Souraya
Abstract:
In the present work we did mutual alloying of the versatile XAs (X=Ga, In, Al) materials in order to improve their efficiency and enhance their range of technological applications using state of the art first principles method. We investigate the structural, electronic and thermodynamic properties of Ga1-xAlxAs, Ga1-xInxAs and In1-xAlxAs for x=0.25, 0.50, and 0.75. Calculations have been performed using the density functional theory (DFT) as implemented within the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. For exchange and correlation energy treatment, we employed the local density approximations (LDA) as proposed by Wang and Perdew and the generalized gradient approximation (GGA) from Perdew et al. proposed. To calculate the accurate band structure, recently modified Becke Johnson (mBJ) potential was suggested as an alternative. Our calculations show a linear fall in the lattice constant in contrast to linear rise in bulk moduli of Ga1-xAlxAs and In1-xAlxAs with the increase of Al concentration. However the change of indium concentration in Ga1-xInxAs is displaying a reverse effect. The energy band gap of Ga1-xAlxAs and In1-xAlxAs was found to be increased, where a crossover from direct to indirect band gap has been observed with the increase of Al concentration. This direct to indirect crossover was found at 93.4% of Al concentration for Ga1-xAlxAs and at 84.63% of Al concentration for In1-xAlxAs. The effect of the mutual alloying of XAs materials on the thermodynamic properties is comprehensively reported. © 2013 Elsevier Ltd.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Elsevier BV
Journal:
Solar Energy
Issue Date:
Feb-2014
DOI:
10.1016/j.solener.2013.11.020
Type:
Article
ISSN:
0038092X
Sponsors:
Authors would like to thank the MOHE of Malaysia and UTM for financial support of this research through Grant Nos. R.J130000.7726.4D034, Q.J130000.2526.02H89 and Q.J130000.2526.04H14. Author (R. Khenata) acknowledges financial support by the Deanship of Scientific Research at King Saud University through research group project RPG-VPP-088.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorHaq, Bakhtiar Ulen
dc.contributor.authorAhmed, Rashiden
dc.contributor.authorEl Haj Hassan, Fouaden
dc.contributor.authorKhenata, Rabahen
dc.contributor.authorKasmin, Mohd Khaliden
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T11:46:48Zen
dc.date.available2015-08-03T11:46:48Zen
dc.date.issued2014-02en
dc.identifier.issn0038092Xen
dc.identifier.doi10.1016/j.solener.2013.11.020en
dc.identifier.urihttp://hdl.handle.net/10754/563366en
dc.description.abstractIn the present work we did mutual alloying of the versatile XAs (X=Ga, In, Al) materials in order to improve their efficiency and enhance their range of technological applications using state of the art first principles method. We investigate the structural, electronic and thermodynamic properties of Ga1-xAlxAs, Ga1-xInxAs and In1-xAlxAs for x=0.25, 0.50, and 0.75. Calculations have been performed using the density functional theory (DFT) as implemented within the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. For exchange and correlation energy treatment, we employed the local density approximations (LDA) as proposed by Wang and Perdew and the generalized gradient approximation (GGA) from Perdew et al. proposed. To calculate the accurate band structure, recently modified Becke Johnson (mBJ) potential was suggested as an alternative. Our calculations show a linear fall in the lattice constant in contrast to linear rise in bulk moduli of Ga1-xAlxAs and In1-xAlxAs with the increase of Al concentration. However the change of indium concentration in Ga1-xInxAs is displaying a reverse effect. The energy band gap of Ga1-xAlxAs and In1-xAlxAs was found to be increased, where a crossover from direct to indirect band gap has been observed with the increase of Al concentration. This direct to indirect crossover was found at 93.4% of Al concentration for Ga1-xAlxAs and at 84.63% of Al concentration for In1-xAlxAs. The effect of the mutual alloying of XAs materials on the thermodynamic properties is comprehensively reported. © 2013 Elsevier Ltd.en
dc.description.sponsorshipAuthors would like to thank the MOHE of Malaysia and UTM for financial support of this research through Grant Nos. R.J130000.7726.4D034, Q.J130000.2526.02H89 and Q.J130000.2526.04H14. Author (R. Khenata) acknowledges financial support by the Deanship of Scientific Research at King Saud University through research group project RPG-VPP-088.en
dc.publisherElsevier BVen
dc.subjectCritical temperatureen
dc.subjectDFTen
dc.subjectFP-LAPWen
dc.subjectMutual alloyingen
dc.subjectTernary alloysen
dc.titleMutual alloying of XAs (X=Ga, In, Al) materials: Tuning the optoelectronic and thermodynamic properties for solar energy applicationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalSolar Energyen
dc.contributor.institutionUTM Skudai, Univ Teknol Malaysia, Fac Sci, Dept Phys, Johor Baharu 81310, Malaysiaen
dc.contributor.institutionUniv Libanazse, Fac Sci I, LPE, Beirut, Lebanonen
dc.contributor.institutionUniv Mascara, Lab Phys Quant & Modelisat Math, Mascara 29000, Algeriaen
kaust.authorGoumri-Said, Sourayaen
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