scholarly journals Molybdenum as a Versatile Dopant in SnTe: A Promising Material for Thermoelectric Application

2022 ◽  
Author(s):  
Sandhya U. Shenoy ◽  
Denthaje Krishna Bhat
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Promising Material ◽  
Thermoelectric Performance ◽  
Thermoelectric Application

The key to enhance the thermoelectric performance of SnTe is to engineer its electronic structure by doping. It is essential that the beneficial features are exhibited at the Fermi level...

Extraordinary thermoelectric performance of NaBaBi with degenerate and highly non-parabolic bands compared to LiBaSb and Bi2Te3

2021 ◽  
Author(s):  
Enamul Haque
Keyword(s):  
Fermi Level ◽  
Figure Of Merit ◽  
Thermoelectric Performance ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure

This article reports the extraordinary thermoelectric figure of merit (ZT) of NaBaBi: degenerate bands, instead of the valley degeneracy of Bi2Te3, highly non-parabolic bands, and low DOS near the Fermi level of NaBaBi lead to an extraordinary ZTisotropic ≈ 1.60 at 350 K.

scholarly journals A Material Catalogue with Glass-Like Thermal Conductivity Mediated by the Crystallographic Occupancy for Thermoelectric Application

2021 ◽  
Author(s):  
Zihang Liu ◽  
Wenhao Zhang ◽  
Weihong Gao ◽  
Takao Mori
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Synthetic Approach ◽  
Thermoelectric Application

Discovering materials with the intrinsically low lattice thermal conductivity κlat is an important route for achieving high thermoelectric performance. In reality, the conventional synthetic approach, however, relies on trial and...

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

scholarly journals Tuning Valley Degeneracy with Band Inversion

2022 ◽  
Author(s):  
Michael Toriyama ◽  
Madison K. Brod ◽  
Lidia C Gomes ◽  
Ferdaushi A. Bipasha ◽  
B. Assaf ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Performance ◽  
Band Inversion

Valley degeneracy is a key feature of the electronic structure that benefits the thermoelectric performance of a material. Despite recent studies which claim that high valley degeneracy can be achieved...

Synergistic optimization of carrier transport and thermal conductivity in Sn-doped Cu2Te

2018 ◽  
Vol 6 (39) ◽  
pp. 18928-18937 ◽  
Author(s):  
Yuchong Qiu ◽  
Ying Liu ◽  
Jinwen Ye ◽  
Jun Li ◽  
Lixian Lian
Keyword(s):  
Thermal Conductivity ◽  
Fermi Level ◽  
Carrier Concentration ◽  
Power Factor ◽  
Carrier Transport ◽  
Lone Pair ◽  
Thermoelectric Performance ◽  
Degenerate Semiconductors ◽  
Lone Pair Electrons

Doping Sn into the Cu2Te lattice can synergistically enhance the power factor and decrease thermal conductivity, leading to remarkably optimized zTs. The lone pair electrons from the 5s orbital of Sn can increase the DOS near the Fermi level of Cu2Te to promote PF and reduce κe by decreasing the carrier concentration. This study explores a scalable strategy to optimize the thermoelectric performance for intrinsically highly degenerate semiconductors.

Synthesis, crystal and electronic structure of BaLi2Cd2Ge2

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Sviatoslav Baranets ◽  
Alexander Ovchinnikov ◽  
Svilen Bobev
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Fermi Level ◽  
Structure Type ◽  
Layered Crystal ◽  
Electronic Density ◽  
Electronic Band ◽  
Cell Parameters ◽  
Layered Crystal Structure ◽  
Electronic Band Gap

Abstract A new quaternary germanide has been synthesized and structurally characterized. BaLi2Cd2Ge2 adopts the rhombohedral CaCu4P2 structure type (Pearson code hR7; space group R 3 ‾ m $R‾{3}m$ , Z = 3) with unit cell parameters a = 4.5929(6) and c = 26.119(5) Å. Structure refinements from single-crystal X-ray diffraction data demonstrate that the layered crystal structure can be regarded as an ordered quaternary variant of the ternary archetype; structural parallels to layered pnictides and binary germanides can also be drawn. The layered crystal structure is characterized by the absence of direct Ge–Ge and Cd–Cd homoatomic bonds, which suggests that BaLi2Cd2Ge2 should be classified as a Zintl phase, according to the formulation (Ba2+)(Li+)2(Cd2+)2(Ge4−)2. Electronic structure calculations show that the Fermi level crosses a distinct peak in the DOS, although the presence of an electronic band gap or a dip in the electronic density of states at the Fermi level is expected based on the electron partitioning.

scholarly journals The excellent TE performance of photoelectric material CdSe along with a study of Zn(Cd)Se and Zn(Cd)Te based on first-principles

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25471-25479 ◽  
Author(s):  
Qi Zhong ◽  
Zhenhong Dai ◽  
Jianye Liu ◽  
Yinchang Zhao ◽  
Sheng Meng
Keyword(s):  
First Principles ◽  
Promising Material ◽  
Thermoelectric Performance

We reveal the neglected thermoelectric potential of CdSe by means of systematic studies and demonstrate that it is a promising material with excellent photoelectric and thermoelectric performance..

Relation between oxygen stoichiometry and thermodynamic properties and the electronic structure of nonstoichiometric perovskite La0.6Sr0.4CoO3−δ

2016 ◽  
Vol 18 (42) ◽  
pp. 29543-29548 ◽  
Author(s):  
S. F. Bychkov ◽  
A. G. Sokolov ◽  
M. P. Popov ◽  
A. P. Nemudry
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
Fermi Level ◽  
Electronic States ◽  
Oxygen Activity ◽  
Oxygen Stoichiometry ◽  
Itinerant Electron ◽  
Electron Model ◽  
Density Of Electronic States

Within the framework of the itinerant electron model, the dependence of the oxide nonstoichiometry on the oxygen activity was related to the density of electronic states near the Fermi level.

Band engineering via biaxial strain for enhanced thermoelectric performance in stannite-type Cu2ZnSnSe4

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 24908-24914 ◽  
Author(s):  
Daifeng Zou ◽  
Guozheng Nie ◽  
Yu Li ◽  
Ying Xu ◽  
Jianguo Lin ◽  
...  
Keyword(s):  
Fermi Level ◽  
Thermoelectric Properties ◽  
Thermoelectric Performance ◽  
Biaxial Strain ◽  
Band Engineering ◽  
Valence Bands

The enhancement of the thermoelectric properties of stannite-type Cu2ZnSnSe4 under biaxial strain can be ascribed to band convergence of the valence bands near the Fermi level.

EFFECT OF THE LOCAL SUBSTITUTION OF Co FOR Cu(1) ON THE ELECTRONIC STRUCTURE OF YBa2Cu3O7

1993 ◽  
Vol 07 (07) ◽  
pp. 471-481 ◽  
Author(s):  
JIU-YUAN GE ◽  
YUN-SONG ZHOU ◽  
LI-YUAN ZHONG ◽  
HUAI-YU WANG
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Recursion Method ◽  
Electronic Density ◽  
One Dimensional ◽  
Electronic Density Of States ◽  
Co Doping

The electronic density of states (DOS) of both pure and Co-substituted YBa 2 Cu 3 O 7 has been calculated by a recursion method. The results show that the total DOS at the Fermi level of YBa 2 Cu 3 O 7 mainly comes from the contributions of the O 2p and Cu 3d orbitals. After Co doping, the O 2p–Cu 3d bonds are destroyed while the O 2p–Co 3d bonds are formed at lower energies, and the total DOS at the Fermi level decreases strikingly. In addition, our results reveal that the CuO chain has a one-dimensional feature.

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