Penta-OsP<sub>2</sub> and penta-Rhs<sub>2</sub> sheets derived from marcasite and pyrite with low lattice thermal conductivity

Shen, Yiheng; Sun, Jie; Chen, Yanyan; Ni, Dongyuan; Li, Tingwei; Yoshikawa, Akira; Wang, Qian

doi:10.1039/d2ta05258j

Cited by 5 publications

(4 citation statements)

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“…The delocalization of electron and the localization of coherent phonon can be modulated simultaneously to obtain the large electronic conductivity and small thermal conductivity, and then the largest ZT . [ 41 ] The lattice thermal conduction has been considered in the BoltzTrap program [ 35 ] algorithm based on the Boltzmann transport equation (BTE), thus the lattice thermal conductance is considered in recent reported theoretical works [ 42 ] calculated with BoltzTrap program, and in our calculations.…”

Section: Resultsmentioning

confidence: 99%

Superior Thermoelectric Properties of Twist‐Angle Superlattice Borophene Induced by Interlayer Electrons Transport

Song

Cao

Dong

et al. 2023

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However, bilayer borophene is still difficult to prepare because further deposition of atomic boron after the formation of monolayers usually leads to the growth of 3D clusters. [10] Now, bilayer borophene have been synthesized on the (111) faces of two different metal single crystals: Ag and Cu. [11] After the atomic structure of α-phase bilayer borophene synthesized on Ag by Hersam et al, [11a] the thermoelectric properties of bilayer α-borophene were studied theoretically by Yang et al. [12] This paper presents a theoretical study of bilayer α-borane induced by twist angle, which is a very attractive research direction.Recently, 2D materials and their heterostructures have attracted much attention due to their unique electrical, optical, spin, thermal, and mechanical properties. [13] Weak van der Waals (vdW) interactions

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Section: Resultsmentioning

confidence: 99%

Superior Thermoelectric Properties of Twist‐Angle Superlattice Borophene Induced by Interlayer Electrons Transport

Song

Cao

Dong

et al. 2023

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“…61 The increase of the period length of the superlattice can relatively decrease the mean free path ( L ), which can overcome the shortcoming of L being larger with the decrease of temperature. The lattice thermal conduction has been considered in the BoltzTrap program algorithm based on the Boltzmann transport equation (BTE); thus the lattice thermal conductance is considered in recently reported theoretical studies 9,62 calculated with the BoltzTrap program and in our calculations.…”

Section: Resultsmentioning

confidence: 99%

Challenging breaking thermoelectric performance limits by twistronics

Song

Sun

2023

J. Mater. Chem. A

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“…The carrier mobility and photocurrent anisotropy ratios reach 3.9 and 2.3, respectively, with a current switching ratio of about 10 8 and a photoresponsivity of 5.2 × 10 4 AW –1 . The first-principles calculation results have shown that the pentagonal 2D BCN and BNSi structures are highly stable and have significant optical anisotropy in the UV and visible regions with ultrahigh hole mobility and anisotropy ratios. , In addition, other pentagonal 2D structures are predicted to be stable by calculations, such as NiX 2 (X = S, Se, Te), RhS 2 , CNP, and PBN . However, their anisotropy in electronic and optical properties has not been reported.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) Monolayer with Highly Anisotropic Electronic and Optical Properties

Yang,

Yan,

Qiu

et al. 2024

ACS Omega

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semiconducting materials with anisotropic physical properties have induced lively interest due to their application in the field of polarizing devices. Herein, we have designed a family of penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers and predicted the electronic and optical properties based on the first-principles calculation. The results suggest that the penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers are indirect-gap semiconductors with a medium bandgap of 2.29−2.66 eV. The penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers own a remarkable mechanical anisotropy with a high Young's modulus anisotropic ratio (3.0). In addition, the penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers exhibit a high anisotropy ratio of hole/electron mobility in the x and y directions (1.16−3.54). The results calculated by the G 0 W 0 +BSE method indicate that the single-layers also bear a salient optical anisotropy ratio (1.56−2.11). The integration of the anisotropic electronic, optical, and mechanical properties entitles penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers as potential candidates in multifunctional polarized nanodevices.

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Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity

Abstract: Inspired by recent experiment in the synthesis of penta-FeS2 sheet by chemically cleaving bulk iron pyrite via liquid-phase exfoliation, in this work, we theoretically demonstrate that stable penta-OsP2 and penta-RhS2...

Cited by 5 publications

References 67 publications

Superior Thermoelectric Properties of Twist‐Angle Superlattice Borophene Induced by Interlayer Electrons Transport

Superior Thermoelectric Properties of Twist‐Angle Superlattice Borophene Induced by Interlayer Electrons Transport

Challenging breaking thermoelectric performance limits by twistronics

First-Principles Study of Penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) Monolayer with Highly Anisotropic Electronic and Optical Properties

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Penta-OsP2 and penta-Rhs2 sheets derived from marcasite and pyrite with low lattice thermal conductivity

Abstract: Inspired by recent experiment in the synthesis of penta-FeS2 sheet by chemically cleaving bulk iron pyrite via liquid-phase exfoliation, in this work, we theoretically demonstrate that stable penta-OsP2 and penta-RhS2...

Cited by 5 publications

References 67 publications

Superior Thermoelectric Properties of Twist‐Angle Superlattice Borophene Induced by Interlayer Electrons Transport

Superior Thermoelectric Properties of Twist‐Angle Superlattice Borophene Induced by Interlayer Electrons Transport

Challenging breaking thermoelectric performance limits by twistronics

First-Principles Study of Penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) Monolayer with Highly Anisotropic Electronic and Optical Properties

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Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity