Results 121 to 130 of about 1,240 (156)

Parameterization of a COMPASS force field for single layer blue phosphorene

Nanotechnology, 2020
Abstract We parameterize an accurate force field for single-layer blue phosphorene based on the framework of COMPASS (a nomenclature of condensed-phase optimized molecular potentials for atomistic simulation studies). During parameterization, the biaxial-strained samples and blue phosphorene nanotubes, as well as the phonon dispersion,
Tingting Zhang, Xiaona Di, Guibin Chen, Liyan Zhu   +3 more
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Optical absorption and excitation spectra of monolayer blue phosphorene

Journal of Physics: Condensed Matter, 2019
Abstract We study the optical absorption and excitation spectra of monolayer blue phosphorene with two approaches. The first is based on the approximation in conjunction with the Bethe–Salpeter equation theory.
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Electrical contacts in monolayer blue phosphorene devices

Nano Research, 2018
Semiconducting monolayer (ML) blue phosphorene (BlueP) shares similar stability with ML black phosphorene (BP), and it has recently been grown on an Au surface. Potential ML BlueP devices often require direct contact with metal to enable the injection of carriers.
Jingzhen Li, Xiaotian Sun, Chengyong Xu, Xiuying Zhang, Yuanyuan Pan, Meng Ye, Zhigang Song, Ruge Quhe, Yangyang Wang, Han Zhang, Ying Guo, Jinbo Yang, Feng Pan, Jing Lu   +13 more
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Spin-dependent thermoelectric transport properties of Cr-doped blue phosphorene

Nanotechnology, 2023
Abstract We systematically investigate the thermoelectric (TE) properties of the Cr-doped blue phosphorene (blue-P) along the armchair and zigzag directions. First, we find the semiconducting band structure of the blue-P will become spin-polarized due to the Cr-doping, and can be seriously changed by the doping concentration.
H L Shi, J Yang, Q Z Han, Y H Ren, Y H Zhao, S Y He, L J Gong, Z T Jiang   +7 more
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Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study

Physical Chemistry Chemical Physics, 2018
Blue phosphorene (Blue-p), an allotrope of black phosphorene, has attracted extensive interest due to its hexagonal crystal with a flat arranged layer of phosphorus atoms.
Leqian Du, Kai Zheng, Heping Cui, Yunhao Wang, Luqi Tao, Xianping Chen   +5 more
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Blue and black phosphorene on metal substrates: a density functional theory study

Journal of Physics: Condensed Matter, 2021
Abstract We have performed density functional theory calculations to study blue phosphorene and black phosphorene on metal substrates. The substrates considered are the (111) and (110) surfaces of Al, Cu, Ag, Ir, Pd, Pt and Au and the (0001) and (10
Abhishek K Adak, Devina Sharma, Shobhana Narasimhan   +2 more
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Vibrational properties and Raman spectra of pristine and fluorinated blue phosphorene

Physical Chemistry Chemical Physics, 2019
Using 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, Zhibing Li, Weiliang Wang, Juncong She   +3 more
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Vanishing Schottky Barriers in Blue Phosphorene/MXene Heterojunctions

The Journal of Physical Chemistry C, 2017
An appropriate electrode material is crucial for two-dimensional (2D) semiconductors, where a vanishing Schottky barrier is ideal but is a great challenge. Blue phosphorene (BlueP) is a promising 2D semiconductor for electronic and optoelectronic applications.
Hefei Wang, Chen Si, Jian Zhou, Zhimei Sun   +3 more
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First-principles study of thermoelectric properties of blue phosphorene

Applied Physics Letters, 2018
Thermoelectric 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, J. O. Morales-Ferreiro, Tengfei Luo   +2 more
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Ultrahigh Storage and Fast Diffusion of Na and K in Blue Phosphorene Anodes

ACS Applied Materials & Interfaces, 2018
In the wake of blue phosphorene's (BP) computational discovery and experimental realization, it has emerged as a versatile material with interesting optical, electrical, and mechanical properties. In this study, using first principles density functional theory calculations, we have investigated the adsorption and diffusion of Na and K over monolayer BP
Sankha Mukherjee, Lance Kavalsky, Chandra Veer Singh   +2 more
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