Electrical conductivity enhancement by boron-doping in diamond using first principle calculations

Ullah, Muhammad Aman; Ahmed, Ejaz; Hussain, Fayyaz; Rana, Anwar Manzoor; Raza, Rizwan

doi:10.1016/j.apsusc.2014.07.157

Cited by 35 publications

(12 citation statements)

References 23 publications

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“…Concerning the diamond doping, all the published results obtained by the DFT models dealing with positions of various elements in the diamond structure implicate that the vast majority of used dopants are located in the substitutional carbon sites. [23][24][25][26][27] From this point of view it is not surprising that our model involving a large set of atoms predicts the preferential substitutional carbon position for erbium atoms. The only similar study of the doping of lanthanide atoms in the diamond structure was done by the group of A. Magyar et al 23 simulating europium atoms in diamond with a variable number of carbon vacancies and finding the most stable configuration which turned out to be Eu in the substitutional position with one carbon vacancy in the Eu vicinity.…”

Section: Discussionmentioning

confidence: 99%

“…Moreover, the electronic and magnetic properties of materials can be calculated using this approach. In the last decade the theoretical modeling studies of halogens, 24 transition metals, 25 boron 26 or oxygen, 27 in diamond have been performed using DFT. Usually the optimized structures as well as the electronic band structures and defect forming energies have been reported and discussed.…”

Section: Introductionmentioning

confidence: 99%

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Erbium ion implantation into diamond – measurement and modelling of the crystal structure

Cajzl

Nekvindová

Macková

et al. 2017

Phys. Chem. Chem. Phys.

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Diamond is proposed as an extraordinary material usable in interdisciplinary fields, especially in optics and photonics. In this contribution we focus on the doping of diamond with erbium as an optically active centre. In the theoretical part of the study based on DFT simulations we have developed two Er-doped diamond structural models with 0 to 4 carbon vacancies in the vicinity of the Er atom and performed geometry optimizations by the calculation of cohesive energies and defect formation energies. The theoretical results showed an excellent agreement between the calculated and experimental cohesive energies for the parent diamond. The highest values of cohesive energies and the lowest values of defect formation energies were obtained for models with erbium in the substitutional carbon position with 1 or 3 vacancies in the vicinity of the erbium atom. From the geometry optimization the structural model with 1 vacancy had an octahedral symmetry whereas the model with 3 vacancies had a coordination of 10 forming a trigonal structure with a hexagonal ring. In the experimental part, erbium doped diamond crystal samples were prepared by ion implantation of Er ions using ion implantation fluences ranging from 1 × 10 ions per cm to 5 × 10 ions per cm. The experimental results revealed a high degree of diamond structural damage after the ion implantation process reaching up to 69% of disordered atoms in the samples. The prepared Er-doped diamond samples annealed at the temperatures of 400, 600 and 800 °C in a vacuum revealed clear luminescence, where the 〈110〉 cut sample has approximately 6-7 times higher luminescence intensity than the 〈001〉 cut sample with the same ion implantation fluence. The reported results are the first demonstration of the Er luminescence in the single crystal diamond structure for the near-infrared spectral region.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Erbium ion implantation into diamond – measurement and modelling of the crystal structure

Cajzl

Nekvindová

Macková

et al. 2017

Phys. Chem. Chem. Phys.

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“…A BDD electrode can be manufactured with a conductivity as high as 10 −5 S cm −1 . 50, 53,54 BDD electrodes are appealing due to their low background currents, rapid electron transfer, and chemical stability in corrosive and high-temperature environments. 54 Moreover, these electrodes have potential windows of 3.2 and 4.6 V in aqueous and organic media, respectively.…”

Section: Fundamentals Of Electrosynthesismentioning

confidence: 99%

“…Boron-doped diamond (BDD) is a semiconductor electrode that is becoming increasingly popular. − Diamond alone is a chemically inert insulator with a large band gap of 5.45 eV at 300 K. To impart conductivity, diamond must be doped with boron at a concentration of 5 × 10 20 atoms cm –3 . A BDD electrode can be manufactured with a conductivity as high as 10 –5 S cm –1 . ,, BDD electrodes are appealing due to their low background currents, rapid electron transfer, and chemical stability in corrosive and high-temperature environments . Moreover, these electrodes have potential windows of 3.2 and 4.6 V in aqueous and organic media, respectively .…”

Section: Fundamentals Of Electrosynthesismentioning

confidence: 99%

Versatile Tools for Understanding Electrosynthetic Mechanisms

et al. 2021

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Electrosynthesis is a popular, green alternative to traditional organic methods. Understanding the mechanisms is not trivial yet is necessary to optimize reaction processes. To this end, a multitude of analytical tools is available to identify and quantitate reaction products and intermediates. The first portion of this review serves as a guide that underscores electrosynthesis fundamentals, including instrumentation, electrode selection, impacts of electrolyte and solvent, cell configuration, and methods of electrosynthesis. Next, the broad base of analytical techniques that aid in mechanism elucidation are covered in detail. These methods are divided into electrochemical, spectroscopic, chromatographic, microscopic, and computational. Technique selection is dependent on predicted reaction pathways and electrogenerated intermediates. Often, a combination of techniques must be utilized to ensure accuracy of the proposed model. To conclude, future prospects that aim to enhance the field are discussed.

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“…The most significant advantages compared to other semiconductors are: wide-bandgap (5.47 eV), very high breakdown voltage (20 MV/cm) and high charge carrier mobility (4500 and 3800 cm 2 /Vs for electrons and holes, resp. ), low dielectric constant, radiation and chemical resistance, high working temperature and possibility to concentrate large power into small area [1][2][3]. Technological methods for both types of doping need to be used for application in active electronic devices.…”

Section: Introductionmentioning

confidence: 99%

Fabrication and Characterization of N-Type Zinc Oxide/P-Type Boron Doped Diamond Heterojunction

Marton¹,

Mikolášek²,

Bruncko

et al. 2015

Journal of Electrical Engineering

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Diamond and ZnO are very promising wide-bandgap materials for electronic, photovoltaic and sensor applications because of their excellent electrical, optical, physical and electrochemical properties and biocompatibility. In this contribution we show that the combination of these two materials opens up the potential for fabrication of bipolar heterojunctions. Semiconducting boron doped diamond (BDD) thin films were grown on Si and UV grade silica glass substrates by HFCVD method with various boron concentration in the gas mixture. Doped zinc oxide (ZnO:Al, ZnO:Ge) thin layers were deposited by diode sputtering and pulsed lased deposition as the second semiconducting layer on the diamond films. The amount of dopants within the films was varied to obtain optimal semiconducting properties to form a bipolar p-n junction. Finally, different ZnO/BDD heterostructures were prepared and analyzed. Raman spectroscopy, SEM, Hall constant and I-V measurements were used to investigate the quality, structural and electrical properties of deposited heterostructures, respectively. I-V measurements of ZnO/BDD diodes show a rectifying ratio of 55 at ±4 V. We found that only very low dopant concentrations for both semiconducting materials enabled us to fabricate a functional p-n junction. Obtained results are promising for fabrication of optically transparent ZnO/BDD bipolar heterojunction.K e y w o r d s: boron doped diamond, zinc oxide, Raman spectroscopy, bipolar heterostructure, wide-bandgap

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Electrical conductivity enhancement by boron-doping in diamond using first principle calculations

Cited by 35 publications

References 23 publications

Erbium ion implantation into diamond – measurement and modelling of the crystal structure

Erbium ion implantation into diamond – measurement and modelling of the crystal structure

Versatile Tools for Understanding Electrosynthetic Mechanisms

Fabrication and Characterization of N-Type Zinc Oxide/P-Type Boron Doped Diamond Heterojunction

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