The generation of charge carriers in semi conductors – A theoretical study

Ephraim M. Kiarii; Krishna K. Govender; Patrick G. Ndungu; Penny P. Govender

doi:10.1016/j.cplett.2017.04.051

The generation of charge carriers in semi conductors – A theoretical study

Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu, Penny P. Govender

Chemical Sciences

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

18 Citations (Scopus)

Abstract

A systematic study of electronic and optical properties of titanium dioxide under visible light was simulated using the first principles calculations. Both electronic and optical properties were studied. The findings support the application of TiO2 in photo energy generation after experimentally modifications. Our calculations were done using DFT with the GGA+U approach to mimic the experimental results and avoid underestimation of DFT. A theoretical band gap of 3.15 eV complimented the experimentally obtained band gap of 3.2 eV. Finally, our results revealed that upon protonation there is charge generation and this has the potential for application in photo energy generation.

Original language	English
Pages (from-to)	167-176
Number of pages	10
Journal	Chemical Physics Letters
Volume	678
DOIs	https://doi.org/10.1016/j.cplett.2017.04.051
Publication status	Published - 2017

Keywords

Anatase
Electronic
Electrostatic
Optical
Phonons
Protonated

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2017.04.051

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title = "The generation of charge carriers in semi conductors – A theoretical study",

abstract = "A systematic study of electronic and optical properties of titanium dioxide under visible light was simulated using the first principles calculations. Both electronic and optical properties were studied. The findings support the application of TiO2 in photo energy generation after experimentally modifications. Our calculations were done using DFT with the GGA+U approach to mimic the experimental results and avoid underestimation of DFT. A theoretical band gap of 3.15 eV complimented the experimentally obtained band gap of 3.2 eV. Finally, our results revealed that upon protonation there is charge generation and this has the potential for application in photo energy generation.",

keywords = "Anatase, Electronic, Electrostatic, Optical, Phonons, Protonated",

author = "Kiarii, {Ephraim M.} and Govender, {Krishna K.} and Ndungu, {Patrick G.} and Govender, {Penny P.}",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

doi = "10.1016/j.cplett.2017.04.051",

language = "English",

volume = "678",

pages = "167--176",

journal = "Chemical Physics Letters",

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AU - Kiarii, Ephraim M.

AU - Govender, Krishna K.

AU - Ndungu, Patrick G.

AU - Govender, Penny P.

PY - 2017

Y1 - 2017

N2 - A systematic study of electronic and optical properties of titanium dioxide under visible light was simulated using the first principles calculations. Both electronic and optical properties were studied. The findings support the application of TiO2 in photo energy generation after experimentally modifications. Our calculations were done using DFT with the GGA+U approach to mimic the experimental results and avoid underestimation of DFT. A theoretical band gap of 3.15 eV complimented the experimentally obtained band gap of 3.2 eV. Finally, our results revealed that upon protonation there is charge generation and this has the potential for application in photo energy generation.

AB - A systematic study of electronic and optical properties of titanium dioxide under visible light was simulated using the first principles calculations. Both electronic and optical properties were studied. The findings support the application of TiO2 in photo energy generation after experimentally modifications. Our calculations were done using DFT with the GGA+U approach to mimic the experimental results and avoid underestimation of DFT. A theoretical band gap of 3.15 eV complimented the experimentally obtained band gap of 3.2 eV. Finally, our results revealed that upon protonation there is charge generation and this has the potential for application in photo energy generation.

KW - Anatase

KW - Electronic

KW - Electrostatic

KW - Optical

KW - Phonons

KW - Protonated

UR - http://www.scopus.com/inward/record.url?scp=85018472112&partnerID=8YFLogxK

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DO - 10.1016/j.cplett.2017.04.051

M3 - Article

AN - SCOPUS:85018472112

SN - 0009-2614

VL - 678

SP - 167

EP - 176

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

The generation of charge carriers in semi conductors – A theoretical study

Abstract

Keywords

ASJC Scopus subject areas

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