Theoretical Study on Electronic, Optical Properties and Hardness of Technetium Phosphides under High Pressure

Feng, Shiquan; Cheng, Xuerui; Cheng, Xinlu; Yue, Jinsheng; Li, Junyu

doi:10.3390/cryst7060176

Cited by 9 publications

(2 citation statements)

References 31 publications

(36 reference statements)

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“…In order to better understand the electronic properties of VIB- ( , Mo, W) compounds, we have also examined the electronic properties of the , , , , and , while V, Nb and Ta are in the VB group, and Mn, Tc and Re are in the VIIB group, which are all next to Cr, Mo and W in the Periodic Table of Elements. The and are experimentally synthesized by the reaction of their constituent elements 67 – 69 . The calculated equilibrium lattice parameters and electronic band structures are given in Table S1 and Fig.…”

Section: Resultsmentioning

confidence: 99%

Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line

Khan

Chai

et al. 2020

Sci Rep

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Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Here we report by ab initio calculations a systematical study on the structural and electronic properties of (M = Cr, Mo, W) phosphides in monoclinic C 2/ c ( ) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that is a semiconductor with an indirect band gap of 0.47 eV in association with the p orbital of P atoms, while is a Dirac semimetal with an isolated nodal point at the point and is a topological nodal line semimetal with a closed nodal ring inside the first Brillouin zone relative to the d orbital of Mo and W atoms, respectively. Comparison of the phosphides with group VB, VIB and VIIB transition metals shows a trend of change from metallic to semiconducting behavior from to VIIB- compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds.

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Section: Resultsmentioning

confidence: 99%

Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line

Khan

Chai

et al. 2020

Sci Rep

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“…We investigate the optical properties such as the real, imaginary parts, absorption coefficient, optical conductivity, reflectance, and refractive index, using the B3LYP method, which implemented in Siesta code. Several works accomplished [115,116,117] on the two dimensional materials, using the Siesta code. Here we underline some of them, Freitas et al investigated the electronic and optical properties of 𝐵 𝑥 𝐶 𝑦 𝑁 𝑧 hybrid 𝛼-graphynes [118].…”

Section: Lattice Constantmentioning

confidence: 99%

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Barhoumi

2024

Preprint

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The study of 2D materials is an active field. Here we investigate the electronic band structures of 2D YOX (F, Cl, Br) in three magnetic orders, including ferromagnetic and antiferromagnetic. Their optical properties are calculated employing first-principles calculations. The cohesive energies of 2D YOX obtained are comparable to those of two-dimensional graphene. Our two-dimensional single-layer structures demonstrate no unstable phonon modes, indicating they are dynamically stable. Our HSE calculations show that these materials are wide-band-gap semiconductors. The charge and spin densities are localized on the Y atoms. The spin-up and spin-down contributions are symmetrical in NM, FM, and AFM magnetic orders, and there are forbidden states between valence and conduction bands. This shows that YOX exhibits a non-magnetic behaviour. The Eg energies obtained with the magnetic order FM and AFM on all atoms are similar to those obtained in the case of the magnetic order FM and AFM only on the Y atoms. Besides, these systems become transparent when the incident light’s frequency exceeds the plasma frequency (30.00 eV), and a strong absorption appears in their spectrum. Our findings demonstrate that the tunable bandgaps and atomic-level thickness of the two-dimensional compound materials make them attractive candidates for numerous applications, such as electronics, optoelectronics, sensors, and flexible devices.

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Mangangruppe: Elemente der siebten Nebengruppe

Sicius

2021

Handbuch Der Chemischen Elemente

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Theoretical Study on Electronic, Optical Properties and Hardness of Technetium Phosphides under High Pressure

Cited by 9 publications

References 31 publications

Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line

Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Mangangruppe: Elemente der siebten Nebengruppe

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