Theoretical study of germanium nanoclusters: significance of surface passivation

buir.contributor.orcidNiaz, Shanawer|0000-0003-2427-4228en_US
dc.citation.epage13en_US
dc.citation.issueNumber316en_US
dc.citation.spage1en_US
dc.citation.volumeNumber137en_US
dc.contributor.authorNiaz, Shanawer
dc.contributor.authorGülseren, Oǧuz
dc.contributor.authorHussain, Safdar
dc.contributor.authorAnwar-ul-Haq, Muhammad
dc.contributor.authorBadar, Manzoor Ahmad
dc.contributor.authorKhan, Muhammad Aslam
dc.contributor.bilkentauthorNiaz, Shanawer
dc.contributor.bilkentauthorGülseren, Oǧuz
dc.coverage.spatialGermanyen_US
dc.date.accessioned2023-02-21T07:06:12Z
dc.date.available2023-02-21T07:06:12Z
dc.date.issued2022-03-07
dc.departmentDepartment of Physicsen_US
dc.description.abstractBy employing PBE and B3LYP, we report a density functional theory (DFT) and TDDFT investigation of X-terminated Ge nanoclusters (where X = bromine (Br), chlorine (Cl), fluorine (F), hydrogen (H), Amino (NH2) and hydroxyl (OH)). This research reveals that surface conditions considerably change the cohesive, structural, optical, and electronic properties of germanium nanoclusters, which plays a key role in the development of nano-devices, for instance, FETs, sensors, etc. We demonstrate that full coverage of nanocluster’s surface with the above-mentioned passivants/functional groups can reduce the HOMO–LUMO gap (and optical gap), for example, up to 1 eV of [110] Ge nanoclusters of 1.5 nm diameter. The following order of magnitude of the electronic gap is observed: H > NH2 > F > Cl > OH or Br. Partial density of states and graphical representation of HOMO and LUMO show that the Br and OH groups significantly lower gap energies, which is confirmed while observing the clear dominance of Br and OH near the HOMO compared with the Ge atoms. Moreover, in addition to the electronic/optical gap, the binding/cohesive energy of OH and Halide-terminated Ge nanoclusters exhibit greater stability compared with other passivants/functional groups.en_US
dc.identifier.doi10.1140/epjp/s13360-022-02502-3en_US
dc.identifier.eissn2190-5444
dc.identifier.urihttp://hdl.handle.net/11693/111564
dc.language.isoEnglishen_US
dc.publisherSpringeren_US
dc.relation.isversionofhttps://doi.org/10.1140/epjp/s13360-022-02502-3en_US
dc.source.titleEuropean Physical Journal Plusen_US
dc.titleTheoretical study of germanium nanoclusters: significance of surface passivationen_US
dc.typeArticleen_US
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