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

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dc.contributor.author Kiarii, EM
dc.contributor.author Govender, Krishna
dc.contributor.author Ndungu, PG
dc.contributor.author Govender, PG
dc.date.accessioned 2017-09-18T06:46:38Z
dc.date.available 2017-09-18T06:46:38Z
dc.date.issued 2017-04
dc.identifier.citation Kiarii, E.M., Govender, K.K., Ndungu, P.G. et al. 2017. The generation of charge carriers in semi conductors – A theoretical study. Chemical Physics Letters, vol. 678: 167-176. en_US
dc.identifier.issn 0009-2614
dc.identifier.uri http://dx.doi.org/10.1016/j.cplett.2017.04.051
dc.identifier.uri https://www.researchgate.net/publication/316196265_The_generation_of_charge_carriers_in_semi_conductors_-_A_theoretical_study
dc.identifier.uri http://hdl.handle.net/10204/9558
dc.description Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, kindly consult the publisher's website. en_US
dc.description.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. en_US
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.relation.ispartofseries Worklist;19495
dc.subject Titanium dioxide electronic properties en_US
dc.subject Titanium dioxide optical properties en_US
dc.title The generation of charge carriers in semi conductors – A theoretical study en_US
dc.type Article en_US
dc.identifier.apacitation Kiarii, E., Govender, K., Ndungu, P., & Govender, P. (2017). The generation of charge carriers in semi conductors – A theoretical study. http://hdl.handle.net/10204/9558 en_ZA
dc.identifier.chicagocitation Kiarii, EM, Krishna Govender, PG Ndungu, and PG Govender "The generation of charge carriers in semi conductors – A theoretical study." (2017) http://hdl.handle.net/10204/9558 en_ZA
dc.identifier.vancouvercitation Kiarii E, Govender K, Ndungu P, Govender P. The generation of charge carriers in semi conductors – A theoretical study. 2017; http://hdl.handle.net/10204/9558. en_ZA
dc.identifier.ris TY - Article AU - Kiarii, EM AU - Govender, Krishna AU - Ndungu, PG AU - Govender, PG 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. DA - 2017-04 DB - ResearchSpace DO - 10.1016/j.cplett.2017.04.051 DP - CSIR KW - Titanium dioxide electronic properties KW - Titanium dioxide optical properties LK - https://researchspace.csir.co.za PY - 2017 SM - 0009-2614 T1 - The generation of charge carriers in semi conductors – A theoretical study TI - The generation of charge carriers in semi conductors – A theoretical study UR - http://hdl.handle.net/10204/9558 ER - en_ZA


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