Optimizing the thermoelectric transport properties of Bi2O2Se monolayer via biaxial strain

Wang, Ning; Li, Menglu; Xiao, Haiyan; Gong, Hengfeng; Liu, Zi‐Jiang; Zu, Xiaotao; Qiao, Liang

doi:10.1039/c9cp02204j

Cited by 86 publications

(82 citation statements)

References 42 publications

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“…This stems from the flat bands as presented above. This is in good agreement with previous publications in which DOS at valence band edge is very sharp [2,39,40]. The dispersive bands occurring at SHVBM are also interesting and these also contribute partially to the transport properties of Bi 2 O 2 Se.…”

Section: Resultssupporting

confidence: 92%

Valance Band Maximum and Thermoelectric Properties of Bi\(_2\)O\(_2\)Se: First-Principles Calculations

Tran

2020

Comm. in Phys.

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Bi2O2Se has been known as a promising thermoelectric material with low thermal conductivity. Detail understanding of band structure is therefore important. In this report, by employing first-principles density functional theory and using primitive unit cell, the electronic band structure of Bi2O2Se is examined. The compound is found to be a narrow band gap semiconductor with very flat bands at the valence band maximum (VBM). Nevertheless, the curvature of energy surface at VBM is directional dependent. Overall, the heavy bands at VBM do not reduce drastically electrical conductivity. It is demonstrated by utilizing the solution of Boltzmann Transport Equation to compute the transport coefficients, i.e. the Seebeck coefficient, the electrical conductivity thereby the power factor and the electronic thermal conductivity. The figure of merit of the compound is also estimated and discussed. The p-type doping is suggested increasing the thermoelectric performance of the compound. All results are in good agreement with experiments and calculations reported earlier.

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Section: Resultssupporting

confidence: 92%

Valance Band Maximum and Thermoelectric Properties of Bi\(_2\)O\(_2\)Se: First-Principles Calculations

Tran

2020

Comm. in Phys.

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“…zT of 0.3 at 3000 K was obtained in rGO experimentally and Seebeck coefficient can be improved by N or B doping 222‐224 . Other oxides, such as Bi 2 O 2 Se nanosheet, 2D Bi 2 O 2 S thin film and phosphorene oxide, have excellent predicted thermoelectric performance but little experimental work has been carried out so far 29,225‐229 . Stacking 2D layers or forming heterostructures is another way to enhance properties by combining the advantages of components; however, the present studies are mainly in theoretical research, such as graphene/black phosphorous/graphene, BiSb/AlN, graphene/Sb 2 Te 3 and Bi‐Sb/Co 203,230‐232 with the predicted values of zT around 2–3.…”

Section: Thermoelectric Performance Of Iva and Va Xenesmentioning

confidence: 95%

Thermoelectric effect and devices on IVA and VA Xenes

Zhu

Chen

Jiang

et al. 2021

InfoMat

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Emerging Xenes, mostly group IVA and VA elemental two-dimensional (2D) materials, have small and tunable band gaps between graphene and transition metal dichalcogenides, giving versatile electrical properties. While their microelectronic or optoelectronic properties are being extensively explored, there remains a lack of study on Xenes' uniquely advantageous thermoelectric performance. This review highlights state-of-the-art experimental and theoretical progress in the thermoelectric effect and devices of IVA and VA Xenes. Vertically displaced, a.k.a. "buckled" or "puckered," atomic arrays result in exotic and tunable electrical or thermal transport behaviors. Different from chemical doping strategies usually employed in bulk thermoelectric materials, 2D Xenes can be tuned by physical means, such as atomic layer control and quantum confinement effects. A precise and compatible platform for 2D thermoelectric effect and devices study is available via the engagement between micro/nanofabrication of 2D Xene transistors and thermal property measurement techniques. This review also reveals potential thermoelectric applications of Xenes and their compounds (Bi 2 Te 3 , Bi 2 Se 3 , etc.), such as accurate stretchable temperature sensors, fast terahertz photodetectors, and so on.

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“…Through constructing superlattice structures or creating nanostructures, the phonon-boundary scattering can be enhanced, resulting in an extremely low thermal conductivity [ 23 , 24 ]. On the other hand, the TE properties can be boosted via enhancing effective density of states (DOS) by band convergence near the Fermi level [ 2 , 25 , 26 ] or changing the forbidden bandwidth by strains [ 26 ]. In the present work, tensile and compressive biaxial strains have been applied to Bi

, PbBi

and Pb

to investigate their effects on the thermoelectric and bonding properties of these compounds.…”

Section: Introductionmentioning

confidence: 99%

Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi2Te3) System Compounds

Record

Tian

et al. 2021

Materials

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Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi2Te3) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5. All the fully relaxed Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5 compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for p-type Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi2Te3 and PbBi2Te4. This study shows that the TE performance of the n(PbTe)-m(Bi2Te3) compounds is modified under strains.

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Optimizing the thermoelectric transport properties of Bi₂O₂Se monolayer via biaxial strain

Abstract: The thermal-electric performance of Bi2O2Se can be significantly improved by application of tensile strain and the Bi2O2Se monolayer has great potential as thermoelectric (TE) material.

Cited by 86 publications

References 42 publications

Valance Band Maximum and Thermoelectric Properties of Bi\(_2\)O\(_2\)Se: First-Principles Calculations

Valance Band Maximum and Thermoelectric Properties of Bi\(_2\)O\(_2\)Se: First-Principles Calculations

Thermoelectric effect and devices on IVA and VA Xenes

Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi2Te3) System Compounds

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