Yazar "Bafekry, Asadollah" için listeleme
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Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms
Bafekry, Asadollah; Stampfl, Catherine; Akgenç, Berna; Ghergherehchi, Mitra (Royal Soc Chemistry, 2020)In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that ... -
Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties
Bafekry, Asadollah; Stampfl, Catherine; Akgenç, Berna; Mortazavi, Bohayra; Ghergherehchi, Mitra; Ch V Nguyen (Royal Soc Chemistry, 2020)Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic ... -
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers
Bafekry, Asadollah; Yağmurcukardeş, Mehmet; Akgenç, Berna; Ghergherehchi, Mitra; Mortazavi, Bohayra (Royal Soc Chemistry, 2021)Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using ... -
Oxygen Vacancies in the Single Layer of Ti(2)CO(2)MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities
Bafekry, Asadollah; Nguyen, Chuong Van; Stampfl, Catherine; Akgenç, Berna; Ghergherehchi, Mitra (Wiley-V C H Verlag Gmbh, 2020)Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations ... -
Strain and electric field tuning of semi-metallic character WCrCO2 MXenes with dual narrow band gap
Bafekry, Asadollah; Akgenç, Berna; Ghergherehchi, M.; Peeters, F. M. (Iop Publishing Ltd, 2020)Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field ... -
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study
Bafekry, Asadollah; Shahrokhi, M.; Yağmurcukardeş, Mehmet; Gogova, D.; Ghergherehchi, M.; Akgenç, Berna; Feghhi, S. A. H. (Elsevier, 2021)Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles ... -
Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures
Bafekry, Asadollah; Akgenç, Berna; Shayesteh, S. Farjami; Mortazavi, B. (Elsevier, 2020)In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these ... -
Van der Waals heterostructures of MoS2 and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC3, C3N, C3N4 and C4N3) nanosheets: a first-principles study
Bafekry, Asadollah; Yağmurcukardeş, Mehmet; Akgenç, Berna; Ghergherehchi, M.; Nguyen, Ch, V (Iop Publishing Ltd, 2020)In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS2/BC3, MoS2/C3N, MoS2/C3N4, MoS2/C4N3 and those using Janus MoSSe instead of ...
