Engineering electronic band structure and thermoelectric performance of GeTe via lattice structure manipulation from first-principles

2021 ◽  
Author(s):  
Tianyu Wang ◽  
Chun Zhang ◽  
Jia-Yue Yang ◽  
Linhua Liu
Keyword(s):  
Band Structure ◽  
Thermoelectric Material ◽  
First Principles ◽  
High Performance ◽  
Figure Of Merit ◽  
Electronic Band Structure ◽  
Lattice Structure ◽  
Thermoelectric Performance ◽  
Electronic Band ◽  
Band Engineering

GeTe has become a high-performance thermoelectric material with a figure of merit (ZT) over two through alloying and band engineering strategies. Yet, the question on how to effective engineer electronic...

scholarly journals Analyzing transport properties of p-type Mg2Si–Mg2Sn solid solutions: optimization of thermoelectric performance and insight into the electronic band structure

2019 ◽  
Vol 7 (3) ◽  
pp. 1045-1054 ◽  
Author(s):  
Hasbuna Kamila ◽  
Prashant Sahu ◽  
Aryan Sankhla ◽  
Mohammad Yasseri ◽  
Hoang-Ngan Pham ◽  
...  
Keyword(s):  
Band Structure ◽  
Transport Properties ◽  
Carrier Concentration ◽  
Solid Solutions ◽  
Figure Of Merit ◽  
Electronic Band Structure ◽  
Thermoelectric Performance ◽  
Electronic Band ◽  
P Type ◽  
Insight Into

Figure of merit zT mapping of p-Mg2Si1−xSnx with respect to carrier concentration.

Electronic structure, phonons and optical propertiesof baryte type scintillators TlXO4 (X=Cl, Br)

2021 ◽  
Author(s):  
Supratik Mukherjee ◽  
Aiswarya T ◽  
Subrata Mondal ◽  
Ganapathy Vaitheeswaran
Keyword(s):  
Band Structure ◽  
High Performance ◽  
High Energy Physics ◽  
Electronic Band Structure ◽  
Blue Shift ◽  
High Energy ◽  
Electronic Band ◽  
Nuclear Security ◽  
A Charge ◽  
Physics Experiments

Abstract This article thoroughly addresses the structural, mechanical, vibrational, electronic band structure and the optical properties of the unexplored thallous perchlorate and perbromate from ab-initio calculations. The zone centered vibrational phonon frequencies shows, there is a blue shift in the mid and high frequency range from Cl → Br due to change in mass and force constant with respect to oxygen atom. From the band structure it is clear that the top of the valence band is due to thallium s states, whereas the bottom of the conduction band is due to halogen s and oxygen p states, showing similar magnitude of dispersion and exhibits a charge transfer character. These characteristics and the band gap obtained are consistent with that of a favourable scintillators. Our findings deliver directions for the design of efficient TlXO4 based scintillators with high performance which are desirable for distinct applications such as medical imaging, high energy physics experiments, nuclear security.

First-principles studies of the elastic and magnetic properties of monolayer CrN

2021 ◽  
Author(s):  
Tai Ma ◽  
Jia Wang ◽  
Xu Li ◽  
Min Pu
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
Strain Analysis ◽  
Exchange Interactions ◽  
Potential Method ◽  
Graphene Monolayer ◽  
Electronic Band ◽  
Spin Electronics

Two-dimensional (2D) materials with robust ferromagnetism properties have high potentials for application in the field of spintronics. However, extensively pursued 2D sheets, including pure graphene, monolayer BN, and layered transition metal dichalcogenides, are either nonmagnetic or weakly magnetic. The elastic, electronic and magnetic properties of monolayer CrN are calculated using the plane wave pseudo potential method based on first-principles density function theory. Upon determining through calculation that the structure of the monolayer CrN nanosheet is stable, its layer modulus [Formula: see text] shows that its strain resistance is stronger than that of graphene. Through strain analysis, materials with a monolayer CrN type of structure can be obtained. It is determined that 10% of the change in equilibrium area is still applicable to the 2D EOS, showing that this structure is quite stable. The spin-polarized electronic band structure is also calculated under different plane symmetry strains. The plane strain can be used to effectively adjust the metallic and magnetic properties of the material. Analyses of the band structure and density of states reveal that this material is half-metallic, where the origin of the ferromagnetism is related to [Formula: see text]–[Formula: see text] exchange interactions between the Cr and N atoms. Monolayer CrN has semimetallic properties and strong ferromagnetic (FM) properties. The FM effect can enhance the stability of the material. The results show that monolayer CrN is a semimetallic material with good elastic properties and a strong FM property. This material is therefore expected to have good application rospects in the field of spin electronics.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF LuPd2Si2

2009 ◽  
Vol 23 (32) ◽  
pp. 5929-5934 ◽  
Author(s):  
T. JEONG
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Spin Orbit Coupling ◽  
Electronic Band ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Scheme

The electronic band structure of LuPd 2 Si 2 was studied based on the density functional theory within local density approximation and fully relativistic schemes. The Lu 4f states are completely filled and have flat bands around -5.0 eV. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

Defect chemistry and enhancement of thermoelectric performance in Ag-doped Sn1+δ−xAgxTe

2017 ◽  
Vol 5 (5) ◽  
pp. 2235-2242 ◽  
Author(s):  
Min Ho Lee ◽  
Do-Gyun Byeon ◽  
Jong-Soo Rhyee ◽  
Byungki Ryu
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
Electronic Band Structure ◽  
Defect Chemistry ◽  
Structure Calculation ◽  
Thermoelectric Performance ◽  
Band Structure Calculation ◽  
Electronic Band

We investigated the thermoelectric properties and electronic band structure calculation of Sn1−xAgxTe and Sn1.03−xAgxTe (x = 1, 3, 5, 7 mol%) compounds.

First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO

2009 ◽  
Vol 113 (19) ◽  
pp. 8460-8464 ◽  
Author(s):  
Luyan Li ◽  
Weihua Wang ◽  
Hui Liu ◽  
Xindian Liu ◽  
Qinggong Song ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Doped Zno
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