Browsing Physics by Title

Now showing items 1-20 of 920

Ab initio studies of bimetallic-doped {0001} hematite surface for enhanced photoelectrochemical water splitting

Simfukwe, Joseph; Mapasha, Refilwe Edwin; Braun, Artur; Diale, M. (Mmantsae Moche) (MDPI, 2021-08)

First-principles calculations based on density functional theory (DFT) were carried out to study the energetic stability and electronic properties of a bimetallic-doped α-Fe2O3 photoanode surface with (Zn, Ti) and (Zn, ...
Ab initio studies of hydrogen adatoms on bilayer graphene

Mapasha, Refilwe Edwin; Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2012-05)

We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen ad- sorption ...
Ab initio studies of isolated boron substitutional defects in graphane

Mapasha, Refilwe Edwin; Chetty, Nithaya (IOP Publishing Limited, 2017)

We have systematically studied energetics, structural and electronic properties of di erent con gurations of the B atoms substituting C-H pairs located on a single hexagonal ring in a graphane system using the rst-principles ...
Ab initio studies of isolated hydrogen vacancies in graphane

Mapasha, Refilwe Edwin; Molepo, Mahlanga P.; Chetty, Nithaya (Elsevier, 2016-05)

We present a density functional study of various hydrogen vacancies located on a single hexagonal ring of graphane (fully hydrogenated graphene) considering the e ects of charge states and the position of the Fermi level. ...
Ab initio studies of staggered Li adatoms on graphene

Mapasha, Refilwe Edwin; Chetty, Nithaya (Elsevier, 2010-06)

We study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method within the generalized gradient approximation for the exchange-correlation potential. We give detailed ...
Ab initio study of aluminium impurity and interstitial-substitutional complexes in Ge using a hybrid functional (HSE)

Igumbor, Emmanuel; Mapasha, Refilwe Edwin; Meyer, Walter Ernst (Springer, 2017-07)

The results of an ab initio modelling of aluminium substitutional impurity (AlGe), aluminium interstitial in Ge [IAl for the tetrahedral (T) and hexagonal (H) configurations] and aluminium interstitial-substitutional ...
Ab initio study of metastability of Eu3+ defect complexes in GaN

Ouma, C.N.M.; Meyer, Walter Ernst (Elsevier, 2014-04)

Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to study the structural and electronic properties of Eu3þ defect complexes in GaN under Ga-rich conditions. Two distinct ...
Ab initio study of the effect of hydrogen passivation on boron-oxygen-carbon related defect complexes in silicon

Abdurrazaq, Abdulgaffar; Raji, Abdulrafiu T.; Meyer, Walter Ernst (Elsevier, 2020-05)

Please read abstract in the article.
Ab Initio study of MgTe self-interstitial (Mgi and Tei) : a wide band gap semiconductor

Igumbor, Emmanuel; Omotoso, Ezekiel; Meyer, Walter Ernst (Trans Tech Publications, 2017-06)

We present results of defect formation energies and charge state thermodynamic transition levels of Mg and Te interstitials in MgTe wurzite structure. We use the generalized gradient approximation and local density ...
Ab-initio study of the beryllium-sulphur and beryllium-nitrogen co-doped graphene for nanoelectronic and optoelectronic devices

Olaniyan, Okikiola (University of Pretoria, 2018)

Silicon and indium tin oxide (ITO) are the active components of the modern day devices. ITO is the most used transparent conducting material (TC) in smartphones and other touch panel devices, because the required properties ...
Ab-initio investigation of the antimony-vacancy complex and related defects in germanium

Webb, Geoffrey (University of Pretoria, 2016)

Recent advances in computational technology and algorithms have made it feasible to accurately model the electronic structures of solids by means of density functional theory. The development of hybrid functionals have ...
Ab-initio study of germanium di-interstitial using a hybrid functional (HSE)

Igumbor, Emmanuel; Ouma, C.N.M.; Webb, Geoffrey; Meyer, Walter Ernst (Elsevier, 2016-01)

In this work, we present ab-initio calculation results of Ge di-interstitials (I2(Ge)) in the framework of the density functional theory (DFT) using the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional. The formation ...
Ab-initio study of MgSe self-interstitial (Mgi and Sei)

Igumbor, Emmanuel; Obodo, Kingsley Onyebuchi; Meyer, Walter Ernst (Trans Tech Publications, 2016)

We present detailed calculations of formation and thermodynamics transition state energies of Mgi and Sei interstitial defects in MgSe using generalized gradient approximation (GGA) and local density approximation (LDA) ...
An ab-initio study of P-type ZrCoY (Y[dbnd]Sb and Bi) half – Heusler semiconductors

Allan, Lynet; Mulwa, Winfred M.; Mwabora, Julius M.; Musembi, Robinson J.; Mapasha, Refilwe Edwin (Elsevier, 2023-08)

Please read abstract in article.
Ab-initio study of the optical properties of beryllium-sulphur co-doped graphene

Olaniyan, Okikiola; Igumbor, Emmanuel; Khaleed, Abubakar A.; Mirghni, Abdulmajid Abdallah; Manyala, Ncholu I. (American Institute of Physics, 2019)

Graphene is a carbon material with excellent properties, which makes it applicable in a myriad of applications. However, the range of the applications of graphene can be extended to the developing field of nanoelectronics ...
AB-stacked bilayer graphene films obtained on dilute Cu(Ni) foils using atmospheric pressure chemical vapour deposition

Madito, M.J. (Moshawe) (University of Pretoria, 2016)

Despite its favourability as a substrate in chemical vapour deposition (CVD), copper (Cu) substrate has a challenge of growing uniform large-area bilayer graphene films with continuous Bernal (AB) stacking. However, ...
Abnormal high stability halide perovskite thin films and solar cells to alpha and gamma irradiations with varying fluence

Fru, Juvet Nche; Diale, M. (Mmantsae Moche) (Elsevier, 2024-03)

Please read abstract in the article.
Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling

Nothling, Johan A.; Mancal, Tomas; Kruger, T.P.J. (Tjaart) (American Institute of Physics, 2022-09)

Please read abstract in the article.
Activated carbon derived from tree bark biomass with promising material properties for supercapacitors

Momodu, Damilola Y.; Madito, M.J. (Moshawe); Barzegar, Farshad; Bello, Abdulhakeem; Khaleed, Abubakar A.; Olaniyan, Okikiola; Dangbegnon, Julien K.; Manyala, Ncholu I. (Springer, 2017-03)

Activated carbon from tree bark (ACB) has been synthesized by a facile and environmentally friendly activation and carbonization process at different temperatures (600, 700 and 800 °C) using potassium hydroxide (KOH) ...
Activated carbon from peanut shell and its molybdenum based nanocomposites for supercapacitor applications

Sylla, Ndeye Fatou (University of Pretoria, 2020-12-14)

Synthesis of activated carbon from biomass waste has recently become the main focus for the majority of the scientific community. In this study, activated carbons derived from peanut shell waste and its molybdenum-based ...

Now showing items 1-20 of 920

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