A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties

Ephraim Muriithi Kiarii; Krishna Kuben Govender; Messai Adenew Mamo; Penny Poomani Govender

doi:10.1016/j.cap.2020.06.004

A DFT study of two-dimensional CdS/TiS₂ on isotropic chalcogenide AgSbTe₂ thermoelectric material: Electronic charge transfer and optical properties

Ephraim Muriithi Kiarii, Krishna Kuben Govender, Messai Adenew Mamo, Penny Poomani Govender

Chemical Sciences

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

Calculations of AgSbTe₂ thermoelectric material and 2d CdS/TiS₂ and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The work function, thermal transport, electronic and optical properties were calculated. The results revealed that the heterostructures are possible to be achieved with improved properties. The electronic and thermal transport properties were likened with the description of equations derived from Boltzmann transport theory and Mott expressed in the maximum achievable Figure merit. Orbital contributions from the electron movement show valence and conduction band atomic shells.

Original language	English
Pages (from-to)	50-61
Number of pages	12
Journal	Current Applied Physics
Volume	40
DOIs	https://doi.org/10.1016/j.cap.2020.06.004
Publication status	Published - Aug 2022

Keywords

Electronic properties
Optical properties
Theoretical calculations
Thermoelectric materials
Two-dimensional materials

ASJC Scopus subject areas

General Materials Science
General Physics and Astronomy

Access to Document

10.1016/j.cap.2020.06.004

Cite this

@article{ab1084ab5e4140948ffb092c9af657ce,

title = "A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties",

abstract = "Calculations of AgSbTe2 thermoelectric material and 2d CdS/TiS2 and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The work function, thermal transport, electronic and optical properties were calculated. The results revealed that the heterostructures are possible to be achieved with improved properties. The electronic and thermal transport properties were likened with the description of equations derived from Boltzmann transport theory and Mott expressed in the maximum achievable Figure merit. Orbital contributions from the electron movement show valence and conduction band atomic shells.",

keywords = "Electronic properties, Optical properties, Theoretical calculations, Thermoelectric materials, Two-dimensional materials",

author = "Kiarii, {Ephraim Muriithi} and Govender, {Krishna Kuben} and Mamo, {Messai Adenew} and Govender, {Penny Poomani}",

note = "Publisher Copyright: {\textcopyright} 2020 Korean Physical Society",

year = "2022",

month = aug,

doi = "10.1016/j.cap.2020.06.004",

language = "English",

volume = "40",

pages = "50--61",

journal = "Current Applied Physics",

issn = "1567-1739",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material

T2 - Electronic charge transfer and optical properties

AU - Kiarii, Ephraim Muriithi

AU - Govender, Krishna Kuben

AU - Mamo, Messai Adenew

AU - Govender, Penny Poomani

PY - 2022/8

Y1 - 2022/8

N2 - Calculations of AgSbTe2 thermoelectric material and 2d CdS/TiS2 and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The work function, thermal transport, electronic and optical properties were calculated. The results revealed that the heterostructures are possible to be achieved with improved properties. The electronic and thermal transport properties were likened with the description of equations derived from Boltzmann transport theory and Mott expressed in the maximum achievable Figure merit. Orbital contributions from the electron movement show valence and conduction band atomic shells.

AB - Calculations of AgSbTe2 thermoelectric material and 2d CdS/TiS2 and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The work function, thermal transport, electronic and optical properties were calculated. The results revealed that the heterostructures are possible to be achieved with improved properties. The electronic and thermal transport properties were likened with the description of equations derived from Boltzmann transport theory and Mott expressed in the maximum achievable Figure merit. Orbital contributions from the electron movement show valence and conduction band atomic shells.

KW - Electronic properties

KW - Optical properties

KW - Theoretical calculations

KW - Thermoelectric materials

KW - Two-dimensional materials

UR - http://www.scopus.com/inward/record.url?scp=85088215342&partnerID=8YFLogxK

U2 - 10.1016/j.cap.2020.06.004

DO - 10.1016/j.cap.2020.06.004

M3 - Article

AN - SCOPUS:85088215342

SN - 1567-1739

VL - 40

SP - 50

EP - 61

JO - Current Applied Physics

JF - Current Applied Physics

ER -