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Thermophysical Properties of α-Pu2O3: A New Potential Model
?-Pu2O3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu2O3 and PuO2 which are in the form of layers one on another [1]. Here we have ... -
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 ... -
Tuning of electronic structure, magnetic phase, and transition temperature in two-dimensional Cr-based Janus MXenes
Akgenç, Berna; Vatansever, E.; Ersan, F. (Amer Physical Soc, 2021)Two-dimensional (2D) transition metal carbides and nitrides, called as MXenes, displaying astonishing properties are emerged as a new class of 2D layered materials. In this study, we have studied the structural, electronic, ... -
Tuning the structural, electronic and dynamical properties of Janus M4X3Y3 (M = Pd, Ni and Co; X,Y = S, Se and Te) monolayers: a DFT study
Eren, İsmail; Akgenç, Berna (Royal Soc Chemistry, 2021)Based on density functional theory, the structural, electronic and vibrational properties of two-dimensional transition metal chalcogenides M2X3 and their Janus type M4X3Y3, where M = Pd, Co and Ni and X = Se, S and Te, ... -
Two-dimensional $Ti_2C$ monolayer (MXene): surface functionalization, induced metal, semiconductor transition
Akgenç, Berna (2019)Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lotof attention because of their tunable electronic and magnetic properties depending on surface functionalization. In ... -
Two-dimensional black arsenic for Li-ion battery applications: a DFT study
Akgenç, Berna (Springer, 2019)Two-dimensional materials have the greatest surface to volume ratio and are sought for a number of applications including electrodes in electrochemical storage. Understanding the mobility and chemical exchange characteristics ... -
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 ...