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First-principles study of the structural, mechanical, electronic, optical, and elastic properties of non-toxic XGeBr3 (X=K, Rb, and Cs) perovskite for optoelectronic and radiation sensing applications

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dc.citedby5
dc.contributor.authorMiah M.H.en_US
dc.contributor.authorAshrafi N.-E.en_US
dc.contributor.authorRahman M.B.en_US
dc.contributor.authorNur-E-Alam M.en_US
dc.contributor.authorIslam M.A.en_US
dc.contributor.authorNaseer K.A.en_US
dc.contributor.authorHanfi M.Y.en_US
dc.contributor.authorOsman H.en_US
dc.contributor.authorKhandaker M.U.en_US
dc.contributor.authorid57373098800en_US
dc.contributor.authorid57219391212en_US
dc.contributor.authorid58067031200en_US
dc.contributor.authorid57197752581en_US
dc.contributor.authorid57657507100en_US
dc.contributor.authorid57210298795en_US
dc.contributor.authorid57217991723en_US
dc.contributor.authorid57222091164en_US
dc.contributor.authorid36836773700en_US
dc.date.accessioned2025-03-03T07:43:02Z
dc.date.available2025-03-03T07:43:02Z
dc.date.issued2024
dc.description.abstractIn this study, a comprehensive analysis of the structural, electronic, optical, and elastic properties of cubic perovskite structure XGeBr3(X=K,Rb,andCs) was carried out using GGA-PBE functional based density functional theory in CASTEP code. The simulated values of the lattice parameter were increased with the changing of X from K to Cs (a = 5.51 �, 5.54 �, and 5.59 � respectively). All the compounds possessed direct band gaps and acquired values for the structures KGeBr3, RbGeBr3 and CsGeBr3 were 0.525 eV, 0.599 eV, and 0.708 eV, respectively. Furthermore, the atomic orbital's contribution to the formation of band structure was clarified thoroughly. The thermodynamic, as well as the mechanical stability, has been accomplished with the assurance of negative formation energy and Born-Huang approximation. In addition, a larger shearing modulus attained by CsGeBr3 manifests its strength. Moreover, all structures bear the proof of having ductility and existing central force inside the structures. Finally, the calculated anisotropic index notifies that all structures exhibit anisotropy with the trend of CsGeBr3 < RbGeBr3 < KGeBr3. This is also authenticated through the 3D anisotropy contour plot generated by utilizing ELATE software, which is for the first time in regard to the comparative scenario among them. With the investigation of the optical characteristics of the compounds XGeBr3, intriguing features such as broad absorption spectrum, high dielectric function and refractive index at zero photon's energy, and high conductivity have been affirmed accompanying the marginal value of loss function as well as reflectivity that elevates the probability of being employed in optoelectronic applications along with different absorber layers of tandem solar cells. In addition, these compounds could be used as radiation detectors since they have broad absorption at extreme ultraviolet rays. ? 2024 Elsevier B.V.en_US
dc.description.natureFinalen_US
dc.identifier.ArtNo129377
dc.identifier.doi10.1016/j.matchemphys.2024.129377
dc.identifier.scopus2-s2.0-85191806940
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85191806940&doi=10.1016%2fj.matchemphys.2024.129377&partnerID=40&md5=d858f6c7faabaed379bc68ceb4aa67c9
dc.identifier.urihttps://irepository.uniten.edu.my/handle/123456789/36553
dc.identifier.volume319
dc.publisherElsevier Ltden_US
dc.sourceScopus
dc.sourcetitleMaterials Chemistry and Physics
dc.subjectAbsorption spectroscopy
dc.subjectBromine compounds
dc.subjectCesium compounds
dc.subjectDensity functional theory
dc.subjectElasticity
dc.subjectEnergy gap
dc.subjectIodine compounds
dc.subjectMechanical stability
dc.subjectPerovskite
dc.subjectPerovskite solar cells
dc.subjectQuantum chemistry
dc.subjectRefractive index
dc.subjectRubidium compounds
dc.subjectStructural properties
dc.subjectAnisotropy contour plot
dc.subjectBroad absorptions
dc.subjectContour plot
dc.subjectDFT
dc.subjectElastic properties
dc.subjectELATE
dc.subjectFirst-principle study
dc.subjectMechanical
dc.subjectOptical-
dc.subjectOptoelectronics property
dc.subjectAnisotropy
dc.titleFirst-principles study of the structural, mechanical, electronic, optical, and elastic properties of non-toxic XGeBr3 (X=K, Rb, and Cs) perovskite for optoelectronic and radiation sensing applicationsen_US
dc.typeArticleen_US
dspace.entity.typePublication
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