First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Bi<sub>2</sub>Se<sub>3</sub>under pressure

Gao, Xiang; Zhou, Meng; Chen, Yan; Ji, Guang-Fu

doi:10.1080/14786435.2015.1128126

Cited by 47 publications

(34 citation statements)

References 43 publications

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“…These values are consistent with the chemical bonding analysis based on the calculations of COHP (vide supra). They are comparable to the ones of AgSbTe2 (E=39.2 GPa), [64] K2Bi8Se13 (E=37.1 GPa) [71] or BiSbSe3 (E=34.9 GPa) [73] and even lower than the values obtained in BiCuOSe (E=76.5 GPa) [70] and Bi2Se3 (E=70.3 GPa) [74] compounds. Generally, a Ag2Tl2Mo9Se11 (0.9) which exhibit thermal conductivity at RT close to 2.4, 0.68, 0.59 and 0.6 W m -1 K -1 , respectively.…”

Section: Electrical and Thermal Transport Propertiessupporting

confidence: 68%

“…Grüneisen parameter and a low Young's modulus often lead to a low thermal conductivity. [71] AgSbTe2 (1727 m s −1 ), [64] BiSbSe3 (1629 m s -1 ), [73] Bi2Se3 (2083 m s −1 ), [74] and BiCuOS/Se (2126/2107 m s −1 ) [69,75] which have low thermal conductivity. Furthermore, the Young's moduli are close to 39.9 GPa and 28.5 GPa for MnBi4S7…”

Section: Electrical and Thermal Transport Propertiesmentioning

confidence: 99%

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XBi₄S₇ (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity

Labégorre

Virfeu

Bourhim

et al. 2019

Adv Funct Materials

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We report a new class of cost-efficient n-type thermoelectric sulfides with a layered structure, namely MnBi4S7 and FeBi4S7. Theoretical calculations combined with synchrotron Xray/neutron diffraction analyses reveal the origin of their electronic and thermal properties. The complex low-symmetry monoclinic crystal structure generates an electronic band structure with a mixture of heavy and light bands near the conduction band edge, as well as vibrational properties favorable for high thermoelectric performance. The low thermal conductivity can be attributed to the complex layered crystal structure and to the existence of the lone pair of electrons in Bi 3+. This feature combined with the relatively high power factor lead to a figure of merit as high as 0.21 (700 K) in undoped MnBi4S7, making this material a promising n-type candidate for the low-and intermediate-temperature thermoelectric applications.

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Section: Electrical and Thermal Transport Propertiessupporting

confidence: 68%

Section: Electrical and Thermal Transport Propertiesmentioning

confidence: 99%

XBi₄S₇ (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity

Labégorre

Virfeu

Bourhim

et al. 2019

Adv Funct Materials

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“…Compared with the deformation of the 3D PbSe crystal, the expansion of 2D Bi 2 Se 3 layers at the interface introduces weaker overall strain in the heterostructure, which is thermodynamically preferred. Furthermore, the elastic constants of deformation within the (001) plane of Bi 2 Se 3 and PbSe are 103.2 and 120.8 GPa ( 43 , 44 ), respectively. Therefore, in the perspective of stiffness, Bi 2 Se 3 is more likely to deform compared with PbSe under the same strain that exists at the interface.…”

Section: Discussionmentioning

confidence: 99%

Scalable solution-phase epitaxial growth of symmetry-mismatched heterostructures on two-dimensional crystal soft template

et al. 2016

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“…Rhombohedral structure of Bi 2 Se 3 with the space group D 5 3d (R − 3 m) is used [6]. The initial structural parameter was taken from the experimental study by Nakajima [36].…”

Section: Computational Detailsmentioning

confidence: 99%

“…Thermoelectricity has become fascinating prospect for use in generating green energy especially from the processes of waste heat [1][2][3]. The narrow-band gap (0.3 eV) semiconductor such as Bi 2 Se 3 has been recognized as an outstanding thermoelectric material [4][5][6]. Thermoelectric material's unique properties is that it can convert waste heat to electrical energy directly [7,8].…”

Section: Introductionmentioning

confidence: 99%

Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

Mohyedin

Taib

Radzwan

et al. 2020

Mater Renew Sustain Energy

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Good thermoelectric performance is being sought to face major problems related to energy, especially in the concern of the usage of energy on environmental impact. In this work, we investigate the underlying mechanism to enhance the thermoelectric performance of bismuth selenide (Bi2Se3) by employing density functional theory (DFT) followed by the Boltzmann transport equation under relaxation time approximation. The structural, electronic, and thermoelectric properties were calculated and analyzed. From the analysis of combined results of thermoelectric properties and electronic properties as the function of the Fermi level, we found that the power factor of Bi2Se3 is improved by increasing electrical conductivity that contributed by the large density of states and light effective mass of charge carriers. The figure of merit, on the other hand, is enhanced by increasing Seebeck coefficient that contributed by heavy effective mass and decreasing thermal conductivity that contributed by low density of states. We also found that both power factor and figure of merit can be improved through n-type doping at 300 K and p-type doping at higher temperature (400 K and 500 K).

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First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Bi₂Se₃under pressure

Cited by 47 publications

References 43 publications

XBi₄S₇ (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity

XBi₄S₇ (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity

Scalable solution-phase epitaxial growth of symmetry-mismatched heterostructures on two-dimensional crystal soft template

Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

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First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Bi2Se3under pressure

Cited by 47 publications

References 43 publications

XBi4S7 (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity

XBi4S7 (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity

Scalable solution-phase epitaxial growth of symmetry-mismatched heterostructures on two-dimensional crystal soft template

Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

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Product

Resources

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First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Bi₂Se₃under pressure

XBi₄S₇ (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity

XBi₄S₇ (X = Mn, Fe): New Cost‐Efficient Layered n‐Type Thermoelectric Sulfides with Ultralow Thermal Conductivity