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Toplam kayıt 18, listelenen: 11-18
Two-dimensional black arsenic for Li-ion battery applications: a DFT study
(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 ...
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
(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, ...
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study
(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 ...
Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties
(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 ...
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms
(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 ...
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers
(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 ...
Prediction of monoclinic single-layer Janus Ga2TeX (X = S and Se): Strong in-plane anisotropy
(Amer Physical Soc, 2021)
By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The ...
Phase-dependent electronic and magnetic properties of Ti2C monolayers
(Amer Inst Physics, 2020)
Achieving tunable magnetism in low-dimensions is an essential step to realize novel spintronic applications. In this manner, two-dimensional transition metal carbides/nitrides (MXenes) with intrinsic magnetism have attracted ...