Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke-Johnson potential

Handle URI:
http://hdl.handle.net/10754/563728
Title:
Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke-Johnson potential
Authors:
Ul Haq, Bakhtiar; Ahmed, Rashid; Shaari, Amiruddin; El Haj Hassan, Fouad; Kanoun, Mohammed; Goumri-Said, Souraya
Abstract:
Wurtzite GaInN alloys with flexible energy gaps are pronounced for their potential applications in optoelectronics and solar cell technology. Recently the unwanted built-in fields caused by spontaneous polarization and piezoelectric effects in wurtzite (WZ) GaInN, has turned the focus towards zinc-blende (ZB) GaInN alloys. To comprehend merits and demerits of GaInN alloys in WZ and ZB structures, we performed a comparative study of the structural, electronic and optical properties of Ga1-xInxN alloys with different In concentration using first-principles methodology with density function theory with generalized gradient approximations (GGA) and modified Becke-Johnson (mBJ) potential. Investigations pertaining to total energy of GaInN for the both phases, demonstrate a marginal difference, reflecting nearly equivalent stability of the ZB-GaInN to WZ-GaInN. The larger ionic radii of indium (In), result in larger values of lattice parameters of Ga1-xInxN with higher In concentration. For In deficient Ga1-xInxN, at first, the formation enthalpies increase rapidly as the In content approaches to 45% in WZ and 47% in ZB, and then decreases with the further increase in In concentration. ZB-Ga1-xInxN alloys exhibit comparatively narrower energy gaps than WZ, and get smaller with increase in In contents. The smaller values of effective masses of free carriers, in WZ phase, than ZB phase, reflect higher carrier mobility and electrical conductivity of WZ-Ga1-xInxN. Moreover wide energy gap of WZ-Ga1-xInxN results in large values of the absorption coefficients comparatively and smaller static refractive indices compared to ZB-Ga1-xInxN. Comparable electronic and optical characteristics of the ZB-Ga1-xInxN to WZ-Ga1-xInxN endorses it a material of choice for optoelectronics and solar cell applications besides the WZ-Ga1-xInxN. © 2014 Elsevier Ltd.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Publisher:
Elsevier BV
Journal:
Solar Energy
Issue Date:
Sep-2014
DOI:
10.1016/j.solener.2014.05.013
Type:
Article
ISSN:
0038092X
Sponsors:
The first three authors acknowledge the financial support of Ministry of Education (MOE) Universiti Teknologi Malaysia (UTM) for financial support of this research through Grant Nos. Q.J130000.2526.02H89; R.J130000.7826.4F113 and Q.J130000.2526.04H14.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorUl Haq, Bakhtiaren
dc.contributor.authorAhmed, Rashiden
dc.contributor.authorShaari, Amiruddinen
dc.contributor.authorEl Haj Hassan, Fouaden
dc.contributor.authorKanoun, Mohammeden
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T12:08:02Zen
dc.date.available2015-08-03T12:08:02Zen
dc.date.issued2014-09en
dc.identifier.issn0038092Xen
dc.identifier.doi10.1016/j.solener.2014.05.013en
dc.identifier.urihttp://hdl.handle.net/10754/563728en
dc.description.abstractWurtzite GaInN alloys with flexible energy gaps are pronounced for their potential applications in optoelectronics and solar cell technology. Recently the unwanted built-in fields caused by spontaneous polarization and piezoelectric effects in wurtzite (WZ) GaInN, has turned the focus towards zinc-blende (ZB) GaInN alloys. To comprehend merits and demerits of GaInN alloys in WZ and ZB structures, we performed a comparative study of the structural, electronic and optical properties of Ga1-xInxN alloys with different In concentration using first-principles methodology with density function theory with generalized gradient approximations (GGA) and modified Becke-Johnson (mBJ) potential. Investigations pertaining to total energy of GaInN for the both phases, demonstrate a marginal difference, reflecting nearly equivalent stability of the ZB-GaInN to WZ-GaInN. The larger ionic radii of indium (In), result in larger values of lattice parameters of Ga1-xInxN with higher In concentration. For In deficient Ga1-xInxN, at first, the formation enthalpies increase rapidly as the In content approaches to 45% in WZ and 47% in ZB, and then decreases with the further increase in In concentration. ZB-Ga1-xInxN alloys exhibit comparatively narrower energy gaps than WZ, and get smaller with increase in In contents. The smaller values of effective masses of free carriers, in WZ phase, than ZB phase, reflect higher carrier mobility and electrical conductivity of WZ-Ga1-xInxN. Moreover wide energy gap of WZ-Ga1-xInxN results in large values of the absorption coefficients comparatively and smaller static refractive indices compared to ZB-Ga1-xInxN. Comparable electronic and optical characteristics of the ZB-Ga1-xInxN to WZ-Ga1-xInxN endorses it a material of choice for optoelectronics and solar cell applications besides the WZ-Ga1-xInxN. © 2014 Elsevier Ltd.en
dc.description.sponsorshipThe first three authors acknowledge the financial support of Ministry of Education (MOE) Universiti Teknologi Malaysia (UTM) for financial support of this research through Grant Nos. Q.J130000.2526.02H89; R.J130000.7826.4F113 and Q.J130000.2526.04H14.en
dc.publisherElsevier BVen
dc.subjectDFTen
dc.subjectElectronic structureen
dc.subjectIII-V alloysen
dc.subjectSolar cell applicationen
dc.subjectThermodynamic stabilityen
dc.titleStudy of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke-Johnson potentialen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalSolar Energyen
dc.contributor.institutionUniv Teknol Malaysia, Fac Sci, Dept Phys, Utm Skudai 81310, Johor, Malaysiaen
dc.contributor.institutionUniv Libanaise, Fac Sci 1, LPE, Beirut, Lebanonen
kaust.authorKanoun, Mohammeden
kaust.authorGoumri-Said, Sourayaen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.