Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)

Lead (Pb) free (non-toxic) perovskite solar cells materials have attracted great interest in the commercialization of the photovoltaic devices. In this work, density functional theory (DFT) and linear response time-dependent within density functional theory (TDDFT) are used to simulate and investig...

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Autores principales:	I Magaji, A Shuaibu, M. S Abubakar, M Isah
Formato:	article
Lenguaje:	EN
Publicado:	Nigerian Society of Physical Sciences 2021
Materias:	Perovskite, Photovoltaic solar cell, Optical, Structural Physics QC1-999
Acceso en línea:	https://doaj.org/article/8664639d13594dceb333a06c3308ae4d
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spelling	oai:doaj.org-article:8664639d13594dceb333a06c3308ae4d2021-11-30T12:19:02ZEffect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)10.46481/jnsps.2021.3522714-28172714-4704https://doaj.org/article/8664639d13594dceb333a06c3308ae4d2021-11-01T00:00:00Zhttps://journal.nsps.org.ng/index.php/jnsps/article/view/352https://doaj.org/toc/2714-2817https://doaj.org/toc/2714-4704 Lead (Pb) free (non-toxic) perovskite solar cells materials have attracted great interest in the commercialization of the photovoltaic devices. In this work, density functional theory (DFT) and linear response time-dependent within density functional theory (TDDFT) are used to simulate and investigate the effect of gold (Au) dopedPb-free double halide perovskite A2BB?X6(A = Cs; B = In, Au; B? = Sb; X = Cl) on the structural, electronic, and optical properties for perovskite solar cell application. On the structural properties, bond length and bulk modulus calculations show that the doped compound is more likely to resist deformation than the undoped compound. The calculated band structure for both materials (doped and undoped) reveals the presence of the Valence Band Maximum (VBM) and the Conduction Band Minimum (CBM) at around the same symmetry point which indicates a direct band gap nature (at ???? point). The band gap value for the initial compound (= 0.99 eV) agrees with published theoretical values. For the gold doped compound, the value of the band gap increased to a value of 1.25eV. The result of the optical properties shows that the Au-doped material has higher absorption coefficient, lower reflectivity and higher optical conductivity when compared with the initial, as such demonstrates better properties as a candidate for solar cell applications and in other optoelectronic devices. I MagajiA ShuaibuM. S AbubakarM IsahNigerian Society of Physical SciencesarticlePerovskite, Photovoltaic solar cell, Optical, StructuralPhysicsQC1-999ENJournal of Nigerian Society of Physical Sciences, Vol 3, Iss 4 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Perovskite, Photovoltaic solar cell, Optical, Structural Physics QC1-999
spellingShingle	Perovskite, Photovoltaic solar cell, Optical, Structural Physics QC1-999 I Magaji A Shuaibu M. S Abubakar M Isah Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)
description	Lead (Pb) free (non-toxic) perovskite solar cells materials have attracted great interest in the commercialization of the photovoltaic devices. In this work, density functional theory (DFT) and linear response time-dependent within density functional theory (TDDFT) are used to simulate and investigate the effect of gold (Au) dopedPb-free double halide perovskite A2BB?X6(A = Cs; B = In, Au; B? = Sb; X = Cl) on the structural, electronic, and optical properties for perovskite solar cell application. On the structural properties, bond length and bulk modulus calculations show that the doped compound is more likely to resist deformation than the undoped compound. The calculated band structure for both materials (doped and undoped) reveals the presence of the Valence Band Maximum (VBM) and the Conduction Band Minimum (CBM) at around the same symmetry point which indicates a direct band gap nature (at ???? point). The band gap value for the initial compound (= 0.99 eV) agrees with published theoretical values. For the gold doped compound, the value of the band gap increased to a value of 1.25eV. The result of the optical properties shows that the Au-doped material has higher absorption coefficient, lower reflectivity and higher optical conductivity when compared with the initial, as such demonstrates better properties as a candidate for solar cell applications and in other optoelectronic devices.
format	article
author	I Magaji A Shuaibu M. S Abubakar M Isah
author_facet	I Magaji A Shuaibu M. S Abubakar M Isah
author_sort	I Magaji
title	Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)
title_short	Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)
title_full	Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)
title_fullStr	Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)
title_full_unstemmed	Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)
title_sort	effect of substitutional point defect of gold (au) in indium (in) site of double halide perovskite (cs2insbcl6)
publisher	Nigerian Society of Physical Sciences
publishDate	2021
url	https://doaj.org/article/8664639d13594dceb333a06c3308ae4d
work_keys_str_mv	AT imagaji effectofsubstitutionalpointdefectofgoldauinindiuminsiteofdoublehalideperovskitecs2insbcl6 AT ashuaibu effectofsubstitutionalpointdefectofgoldauinindiuminsiteofdoublehalideperovskitecs2insbcl6 AT msabubakar effectofsubstitutionalpointdefectofgoldauinindiuminsiteofdoublehalideperovskitecs2insbcl6 AT misah effectofsubstitutionalpointdefectofgoldauinindiuminsiteofdoublehalideperovskitecs2insbcl6
_version_	1718406632504819712

Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)

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