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Optical absorption and excitation spectra of monolayer blue phosphorene
Journal of Physics: Condensed Matter, 2019We study the optical absorption and excitation spectra of monolayer blue phosphorene with two approaches. The first is based on the [Formula: see text] approximation in conjunction with the Bethe-Salpeter equation theory. The second is based on the time-dependent density-functional theory in the adiabatic local density approximation and the random ...
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Low-Dimensional Materials and Devices 2020, 2020
In recent years, blue phosphorene (BP) becomes one of the emerging two-dimensional material due to the theoretical prediction of its thermal stability. In this communication, a comparative study of structural, photophysical and electronic properties of monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene heterostructures has been done ...
Nivedita Pandey, Subhananda Chakrabarti
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In recent years, blue phosphorene (BP) becomes one of the emerging two-dimensional material due to the theoretical prediction of its thermal stability. In this communication, a comparative study of structural, photophysical and electronic properties of monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene heterostructures has been done ...
Nivedita Pandey, Subhananda Chakrabarti
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Thermoelectric transport properties of Ti doped/adsorbed monolayer blue phosphorene
Nanotechnology, 2018Thermoelectric transport properties of Ti doped or adsorbed monolayer blue phosphorene are investigated by density functional theory combined with the nonequilibrium Green's function formalism. The thermal giant magnetoresistance and a nearly 100% spin polarization which solely relies on the temperature gradient of electrodes without bias or gate ...
Lin Zhu, Bowen Li, Kailun Yao
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Hydrogen adsorption on alkali metal decorated blue phosphorene nanosheets
Applied Surface Science, 2019Abstract Hydrogen storage capabilities of blue phosphorene nanosheet, decorated with lithium and sodium atoms were systematically studied using ab-initio Density Functional (DFT) calculations. Hydrogen molecule adsorbs on pristine blue phosphorene with an adsorption energy of 0.06 eV, which is much lower than the threshold energy of ∼0.10 eV required
Daughty John, Raghu Chatanathodi
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Shape-dependent electronic properties of blue phosphorene nano-flakes
AIP Conference Proceedings, 2016In recent year’s considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed
Pradeep Bhatia, Ram Swaroop, Ashok Kumar
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First-principles study of thermoelectric properties of blue phosphorene
Applied Physics Letters, 2018Thermoelectric behavior involving coupled electron and phonon transport properties of monolayer blue phosphorene is studied using the Boltzmann transport equation and first-principles calculations based on the density functional perturbation theory and Wannier interpolation. We find that the maximum figure of merit, ZT, of 0.016 is achievable in n-type
Zeyu Liu +2 more
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Vibrational properties and Raman spectra of pristine and fluorinated blue phosphorene
Physical Chemistry Chemical Physics, 2019Using density functional theory, we investigated the vibrational properties and Raman spectra of pristine blue phosphorene and fluorinated blue phosphorene. We have calculated the Raman tensor and thus the angle-dependent Raman intensity for the Raman active modes A1g and Eg with laser line (633 nm and 532 nm).
Zexiang Deng +3 more
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Structural asymmetry in few-layer blue phosphorene
Physics Letters A, 2022M.R. Song +5 more
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