Electronic Structure of CsBi4Te6

ABSTRACTRecently, CsBi4Te6 has been reported as a high-performance thermoelectric material for low temperature applications with a higher thermoelectric figure of merit (ZT ∼ 0.8 at 225 Kelvin) than conventional Bi2-xSbzTe3-ySey alloys at the same temperature. First-principle electronic structure calculations within density functional theory performed on this material give an indirect narrow-gap semiconductor. Dispersions of energy bands along different directions in k-space display large anisotropy and multiple conduction band minima close in energy, characteristics of a good thermoelectric material.

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Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01539g ◽

2021 ◽

Author(s):

Khorsed Alam ◽

Tisita Das ◽

Sudip Chakraborty ◽

Prasenjit Sen

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Active Sites ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Catalytically Active ◽

Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

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Electronic structure calculations on GaInNAs/GaNInAs nanostructures using density functional theory

10.1063/5.0016651 ◽

2020 ◽

Author(s):

Ankit Kargeti ◽

Ravikant Shrivastav ◽

Tabish Rasheed

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Structure Calculations

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Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Physical Review B ◽

10.1103/physrevb.97.165132 ◽

2018 ◽

Vol 97 (16) ◽

Cited By ~ 5

Author(s):

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Configurational Forces ◽

Functional Theory ◽

Structure Calculations

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Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

Physical Review B ◽

10.1103/physrevb.77.245417 ◽

2008 ◽

Vol 77 (24) ◽

Cited By ~ 202

Author(s):

Ryosuke Jinnouchi ◽

Alfred B. Anderson

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Poisson Boltzmann ◽

Structure Calculations

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Metallic bands in chevron-type polyacenes

RSC Advances ◽

10.1039/d0ra06007k ◽

2020 ◽

Vol 10 (56) ◽

pp. 33844-33850

Author(s):

Mohammed A. Kher-Elden ◽

Ignacio Piquero-Zulaica ◽

Kamel M. Abd El-Aziz ◽

J. Enrique Ortega ◽

Zakaria M. Abd El-Fattah

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Expansion Method ◽

Electronic Structure Calculations ◽

Plane Wave Expansion ◽

Plane Wave Expansion Method ◽

Functional Theory ◽

Structure Calculations ◽

Molecular Nanostructures

We present electronic structure calculations based on a single-parameter plane wave expansion method for molecular nanostructures revealing excellent agreement with density functional theory and predicting metallic bands for chevron molecular dimers.

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Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers

Chinese Physics B ◽

10.1088/1674-1056/ac474c ◽

2021 ◽

Author(s):

Nan Lu ◽

Jie Guan

Keyword(s):

Thermal Conductivity ◽

Figure Of Merit ◽

Density Functional ◽

Lattice Thermal Conductivity ◽

Transport Theory ◽

Boltzmann Transport ◽

Functional Theory ◽

Boltzmann Transport Theory ◽

Dimensionless Figure Of Merit ◽

Structure Calculations

Abstract We study the thermal and electronic transport properties as well as the TE performance of three two-dimensional XI2 (X = Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI2 monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1-1.7 Wm-1K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the XI2 bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI2, which provides the tunability on their TE characteristics.

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Theoretical investigation of energy gap bowing in CdSxSe1−x alloy quantum dots

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01180f ◽

2017 ◽

Vol 19 (22) ◽

pp. 14495-14502

Author(s):

Laxman Tatikondewar ◽

Anjali Kshirsagar

Keyword(s):

Density Functional Theory ◽

Quantum Dots ◽

Electronic Structure ◽

Theoretical Investigation ◽

Density Functional ◽

Energy Gap ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Alloy Quantum Dots ◽

Structure Calculations

To investigate energy gap bowing in homogeneously alloyed CdSxSe1−x quantum dots (QDs) and to understand whether it is different from bulk, we perform density functional theory based electronic structure calculations for spherical QDs of different compositions x (0 ≤ x ≤ 1) and of varying sizes (2.2 to 4.6 nm).

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