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Effect of lattice deformation on electronic and optical properties of CuGaSe2: Ab-initio calculations

dc.creatorBikerouin M.
dc.creatorBalli M.
dc.creatorFarkous M.
dc.creatorEl-Yadri M.
dc.creatorDujardin F.
dc.creatorAbdellah A.B.
dc.creatorFeddi E.
dc.creatorCorrea J.D.
dc.creatorMora-Ramos M.E.
dc.date2020
dc.date.accessioned2020-04-29T14:54:01Z
dc.date.available2020-04-29T14:54:01Z
dc.identifier.issn406090
dc.identifier.urihttp://hdl.handle.net/11407/5791
dc.descriptionIn this study, we have investigated the effect of bi-axial, ?ab, and uni-axial, ?c, strains on the optoelectronic properties of chalcopyrite semiconductor CuGaSe2 through first-principles full potential linearized augmented plane wave method. These materials have recently attracted much interest within the materials science community. The results are obtained in the framework of Density Functional Theory (DFT), using the Generalized Gradient Approximation based on the minimization of total energy, together with the modified Becke-Johnson exchange-correlation potential, as implemented in the WIEN2k code. Our results show that unstrained CuGaSe2 is a direct band gap semiconductor with a energy of 1.16 eV, thus improving the results of some previous DFT calculations, but still below the accepted experimental data. The incorporation of biaxial and uniaxial strain results in a monotonous decreasing behavior of the energy band gap when both ?ab and ?c change between -8% and +8%, with unstrained value being, approximately, at the middle of the variation range. It is also found that strain causes modifications in the index of refraction of the material, with modifications of its static value that rank above 10% over the entire range of deformations considered. © 2019 Elsevier B.V.
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85077507438&doi=10.1016%2fj.tsf.2019.137783&partnerID=40&md5=071c6b7c2e38e26006b05d729ca94e4e
dc.sourceThin Solid Films
dc.subjectCopper gallium selenide
dc.subjectDensity functional theory
dc.subjectElectronic properties
dc.subjectFirst-principle calculations
dc.subjectOptical properties
dc.subjectStrain effect
dc.subjectCalculations
dc.subjectCopper compounds
dc.subjectDeformation
dc.subjectElectronic properties
dc.subjectEnergy gap
dc.subjectLayered semiconductors
dc.subjectOptical lattices
dc.subjectOptical properties
dc.subjectRefractive index
dc.subjectSelenium compounds
dc.subjectSemiconducting gallium compounds
dc.subjectSemiconducting selenium compounds
dc.subjectStrain
dc.subjectDirect band gap semiconductors
dc.subjectElectronic and optical properties
dc.subjectExchange-correlation potential
dc.subjectFirst principle calculations
dc.subjectFull potential linearized augmented plane wave method
dc.subjectGallium selenides
dc.subjectGeneralized gradient approximations
dc.subjectStrain effect
dc.subjectDensity functional theory
dc.titleEffect of lattice deformation on electronic and optical properties of CuGaSe2: Ab-initio calculations
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programFacultad de Ciencias Básicas
dc.identifier.doi10.1016/j.tsf.2019.137783
dc.relation.citationvolume696
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationBikerouin, M., Renewable Energy and Advanced Materials Laboratory, International University of Rabat, Morocco, Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Morocco; Balli, M., Renewable Energy and Advanced Materials Laboratory, International University of Rabat, Morocco; Farkous, M., Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Morocco, Laboratoire des Systèmes Electriques et Télécommunications, Université Ibn Tofail, Kenitra, Morocco; El-Yadri, M., Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Morocco; Dujardin, F., LCP-A2MC, Université de Lorraine, Metz, France; Abdellah, A.B., Renewable Energy and Advanced Materials Laboratory, International University of Rabat, Morocco, Laboratory of Engineering, Innovation and Management of Industrial Systems (LEIMIS), FST of Tangier, Abdelmalek Essaadi University, Morocco; Feddi, E., Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Morocco; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Mora-Ramos, M.E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Cuernavaca, Morelos, Mexico
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