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Toplam kayıt 22, listelenen: 11-20
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 ...
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
(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 ...
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 ...
STABILITY AND MECHANICAL PROPERTIES OF {A(x)A '((1-x))}{ByB '((1-y))}O-3 CERAMICS
(Wiley-Blackwell, 2015)
ABO(3) ceramics and their alloys form the basis of piezoelectricity based energy harvesting, actuators and electromechanical sensing for material health monitoring. Enhancing their electromechanical response is crucial for ...
Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures
(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 ...
Thermophysical properties of ?-Pu2O3: A new potential model
(American Institute of Physics Inc., 2013)
?-Pu 2 O 3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu 2 O 3 and PuO 2 which are in the form of layers one on another [1]. Here we have ...
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 ...
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 ...
First - principles calculations on stability and mechanical properties of various ABO(3) and their alloys
(Elsevier Science Sa, 2018)
In this study, we perform first principle calculations based on density functional theory (DFT) to obtain the ground state structural, elastic and dielectric properties of various ABO(3) type ceramics and their {A(x)A'((1-x))}BO3 ...
NPT Simulation and Hypernetted-Chain Calculations of SrCl2
(Amer Inst Physics, 2013)
Transition to fast-ion conducting phase and liquid phase of SrCl2, was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ...