Ab␣Initio Study of Aluminium Impurity and Interstitial-Substitutional Complexes in Ge Using a Hybrid Functional (HSE)

Igumbor, Emmanuel; Mapasha, Refilwe Edwin; Meyer, W.E.

doi:10.1007/s11664-016-5026-z

Cited by 11 publications

(20 citation statements)

References 36 publications

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“…where respectively. These results are in close agreement with earlier reported results [34,12]. For the Ce Ge Ge i as shown in Fig.…”

Section: Computational Detailssupporting

confidence: 93%

“…Defect−complexes are found to be either stable or unstable (dissociates into non-interacting defects) depending on their binding energies. The binding energy E b which is the energy required to split up a defect−complex into well separated and non-interacting defects is given as [6,12,33]…”

Section: Computational Detailsmentioning

confidence: 99%

“…RE substitutional, interstitials and vacancy−complex related defects in Si and Ge have been studied with emphasis on the induced defect levels [6,7,8,9,10]. Ge has a narrow band gap of 0.78 eV at 0 K, and is being considered as a suitable material for next generation high performance microelectronics devices [11,12,13]: such as mobility−enhanced metal−oxide−semiconductor field−effect transistors (MOSFETs). In addition, Ge provides an alternative solution for the search of materials that required high mobility channels.…”

Section: Introductionmentioning

confidence: 99%

“…An understanding of defect formation and electrical levels in Ge is essential for the engineering of new Ge−based MOSFETs. For several years, studies on defects in Ge have been attracting attention [6,7,12]. A number of RE defects in Ge especially Tm [6,7] induce negative − U ordering and its vacancy−complexes show charge state controlled metastability.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Rare earth interstitial-complexes in Ge: Hybrid density functional studies

Igumbor

Omotoso

Danga

et al. 2017

Nuclear Instruments and Methods in Physics Research Section B:

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We present results of the structural, energetic and electronic properties of rare earth (RE) interstitial−complexes in Ge (RE Ge Ge i ; for RE: Ce, Pr, Eu, Er and Tm). We used the Heyd, Scuseria, and Ernzerhof (HSE06) hybrid functional within the framework of density functional theory for all calculations. The energy of formation and charge state transition levels of RE Ge Ge i complexes were obtained. For the neutral charge state, the results of the formation energy of the RE Ge Ge i , were between 0.21 and 8.14 eV. Amongst the RE Ge Ge i , while the Ce Ge Ge i was energetically the most favourable with a binding energy of 3.90 eV, Tm Ge Ge i and Er Ge Ge i were not stable with respect to their binding energies. The Ce Ge Ge i induced deep donor level with negative-U ordering, the Pr Ge Ge i induced shallow levels close to the valence band maximum and the Eu Ge Ge i induced a shallow single donor level.

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“…where respectively. These results are in close agreement with earlier reported results [34,12]. For the Ce Ge Ge i as shown in Fig.…”

Section: Computational Detailssupporting

confidence: 93%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Rare earth interstitial-complexes in Ge: Hybrid density functional studies

Igumbor

Omotoso

Danga

et al. 2017

Nuclear Instruments and Methods in Physics Research Section B:

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“…Metallic diffusion in semiconductors such as Ge is both scientifically and technologically important [30,[61][62][63][64][65]. For example, Giese et al [30] have studied the diffusion of nickel and copper in Ge to derive information regarding the vacancy-mediated Ge self-diffusion coefficient and the concentration of vacancies with respect to temperature.…”

Section: Introductionmentioning

confidence: 99%

Diffusion and Dopant Activation in Germanium: Insights from Recent Experimental and Theoretical Results

et al. 2019

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Germanium is an important mainstream material for many nanoelectronic and sensor applications. The understanding of diffusion at an atomic level is important for fundamental and technological reasons. In the present review, we focus on the description of recent studies concerning n-type dopants, isovalent atoms, p-type dopants, and metallic and oxygen diffusion in germanium. Defect engineering strategies considered by the community over the past decade are discussed in view of their potential application to other systems.

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Donor-induced electrically charged defect levels: examining the role of indium and n-type defect-complexes in germanium

Igumbor

2024

J Comput Electron

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Defect levels induced by defect-complexes in Ge play important roles in device fabrication, characterization, and processing. However, only a few defect levels induced by defect-complexes have been studied, hence limiting the knowledge of how to control the activities of numerous unknown defect-complexes in Ge. In this study, hybrid density functional theory calculations of defect-complexes involving oversize atom (indium) and n-type impurity atoms in Ge were performed. The formation energies, defect-complex stability, and electrical characteristics of induced defect levels in Ge were predicted. Under equilibrium conditions, the formation energy of the defect-complexes was predicted to be within the range of 5.90–11.38 eV. The defect-complexes formed by P and In atoms are the most stable defects with binding energy in the range of 3.31-3.33 eV. Defect levels acting as donors were induced in the band gap of the host Ge. Additionally, while shallow defect levels close to the conduction band were strongly induced by the interactions of Sb, P, and As interstitials with dopant (In), the double donors resulting from the interactions between P, As, N, and the host atoms including In atom are deep, leading to recombination centers. The results of this study could be applicable in device characterization, where the interaction of In atom and n-type impurities in Ge is essential. This report is important as it provides a theoretical understanding of the formation and control of donor-related defect-complexes in Ge.

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Ab␣Initio Study of Aluminium Impurity and Interstitial-Substitutional Complexes in Ge Using a Hybrid Functional (HSE)

Cited by 11 publications

References 36 publications

Rare earth interstitial-complexes in Ge: Hybrid density functional studies

Rare earth interstitial-complexes in Ge: Hybrid density functional studies

Diffusion and Dopant Activation in Germanium: Insights from Recent Experimental and Theoretical Results

Donor-induced electrically charged defect levels: examining the role of indium and n-type defect-complexes in germanium

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