MoB2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS2/MoB2 Heterostructure: A First-Principles Study

Bano, Amreen; Pandey, Devendra Kumar; Modi, Anchit

doi:10.1038/s41598-018-32850-z

Cited by 7 publications

(5 citation statements)

References 66 publications

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“…The positive chemical potential indicates electron concentration while the negative values indicate the concentration of holes. The maximum power factor for CaCuF 3 is 50×10 11 at 3.2 eV while for MgCuF 3 is 60×10 11 at 4.9 eV, attributed to the significant increment in the electrical conductivity at high electron concentration level [37].…”

Section: Optical Conductivitymentioning

confidence: 95%

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF₃ (A = Mg and Ca)

Abdullah¹,

Khan²,

Ullah³

et al. 2022

Phys. Scr.

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Copper based halide-perovskites ACuF3 (A= Mg and Ca) have been studied for potential application as an electrode material. Structural, electronic, elastic and optical properties of these compounds are investigated by utilizing the wien2k code within density functional theory. Structural study reveal that both compounds have stable and cubic perovskite structure with optimized lattice constants 4.07 Å and 4.15 Å having space group pm-3m 221. Electronic analysis reveals that both compounds have metallic nature. Through IR-Elast package the elastic constants are evaluated and by utilizing these constant various elastic parameters like bulk modulus, shear modulus, Kleinman parameter, Anistropic factor are analyzed. Both compounds are found to be mechanically stable with ductile nature. Furthermore, the various optical parameters such as dielectric function, refractive index, optical conductivity, reflectivity and absorption coefficient are studied. The seebeck coefficient, thermal conductivity and figure of merit are studied through BoltzTrap. The study reveals that MgCuF3 and CaCuF3 can be potential candidates for electrode materials.

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Section: Optical Conductivitymentioning

confidence: 95%

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF₃ (A = Mg and Ca)

Abdullah¹,

Khan²,

Ullah³

et al. 2022

Phys. Scr.

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“…A study on 10 wt% PVA (polyvinyl alcohol) added TiB 2 reports a zT of 0.06 at 550 K. [90] Computational studies validated by experimental measurements revealed a metallic nature with S ranging from −2 to +8 μV K −1 with the lowest thermal conductivity of 51.9 W mK −1 . [93][94][95][96] Doping studies are promising, considering that reduction in the thermal conductivity from 100 to 30 mW K −1 was achieved by incorporating SiC into TiB 2 .…”

Section: Diboridesmentioning

confidence: 99%

Thermoelectric Borides: Review and Future Perspectives

Saglik

Mete

Terzi

et al. 2023

Advanced Physics Research

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The conversion of waste heat into electricity plays a vital role in energy harvesting since conventional non‐renewable energy sources have been rapidly approaching the limit of utilization. The thermoelectric (TE) technology relies on converting temperature difference (or waste heat) into electricity or vice versa. The performance of TE materials is gauged by zT = S2T/ρκ, where S, ρ, κ, and T represent the Seebeck coefficient, the electrical resistivity, the total thermal conductivity, and the absolute temperature, respectively. Boron‐based compounds are considered refractory materials due to their high melting points and advanced chemical and mechanical stability. Besides high thermal stability, many borides exhibit intrinsically low thermal conductivity. The discovery of good TE efficiency in boron carbides, where unexpectedly high Seebeck coefficients (S(T) ≈ 250 µVK−1) are observed at high charge carrier densities (≈1021 cm−3), has induced an intense curiosity for the TE properties of other boron‐based compounds. Intermetallic borides with high boron content (>65 at%) are of particular interest among all known TE materials due to their great potential in TE generators, which can operate under extreme environmental conditions (T > 1000 K). This article reviews the TE properties of borides and state‐of‐art TE materials upon boron/borides doping.

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“…With constant relaxation time approximation, following the semi classical Boltzmann transport equations we study the TE behavior of the vdW heterostructure, considering relaxation time value τ = 10 −14 s [49]. In figure 4(a), the electrical conductivity (σ) variation with chemical potential (µ) is plotted.…”

Section: Thermoelectric and Transport Propertiesmentioning

confidence: 99%

Nontrivial band topology coupled thermoelectrics in VSe₂/MoSe₂ van der Waals magnetic Weyl semimetal

Mohanty¹,

Deb²

2022

J. Phys.: Condens. Matter

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The correlation between topological and thermoelectrics promotes numerous interesting electronic phenomena and sets the stage for efficient thermopower devices. Herein, we report nontrivial band topology of 1T-VSe2/1H-MoSe2 van der Waals (vdW) system and also probe its thermoelectric characteristics on the basis of first-principle calculations. The crossover of bands, which creates a close loop near Fermi level along M-K high symmetry points, get inverted at former crossing points of bands, under spin orbit coupling effect (SOC). Broken time reversal symmetry phenomenon further asserts its magnetic Weyl semimetallic behavior. The nontrivial band topology falls under the category of Type-I Weyl band crossing. We delve into the thermoelectric characteristics of the proposed topological material by employing constant relaxation time approximation (CRTA). The heterostructure shows high electrical conductivity of order 106 S/m at both 300 K and 1200 K, and a low magnitude of Seebeck coefficient (S) value of 79.3 μV/K near room temperature. Such interplay between topological phase and thermoelectric characteristics can lay foundation for next-generation topological-thermoelectric devices.

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MoB2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS2/MoB2 Heterostructure: A First-Principles Study

Cited by 7 publications

References 66 publications

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF₃ (A = Mg and Ca)

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF₃ (A = Mg and Ca)

Thermoelectric Borides: Review and Future Perspectives

Nontrivial band topology coupled thermoelectrics in VSe₂/MoSe₂ van der Waals magnetic Weyl semimetal

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MoB2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS2/MoB2 Heterostructure: A First-Principles Study

Cited by 7 publications

References 66 publications

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF3 (A = Mg and Ca)

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF3 (A = Mg and Ca)

Thermoelectric Borides: Review and Future Perspectives

Nontrivial band topology coupled thermoelectrics in VSe2/MoSe2 van der Waals magnetic Weyl semimetal

Contact Info

Product

Resources

About

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF₃ (A = Mg and Ca)

DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF₃ (A = Mg and Ca)

Nontrivial band topology coupled thermoelectrics in VSe₂/MoSe₂ van der Waals magnetic Weyl semimetal