Assessment through first-principles calculations of an intermediate-band photovoltaic material based on Ti-implanted silicon: Interstitial versus substitutional origin

Sánchez Noriega, Kefrén and Aguilera Bonet, Irene and Palacios Clemente, Pablo and Wahnón Benarroch, Perla (2009). Assessment through first-principles calculations of an intermediate-band photovoltaic material based on Ti-implanted silicon: Interstitial versus substitutional origin. "Physical Review B", v. 79 (n. 16); ISSN 1098-0121. https://doi.org/10.1103/PhysRevB.79.165203.

Description

Title: Assessment through first-principles calculations of an intermediate-band photovoltaic material based on Ti-implanted silicon: Interstitial versus substitutional origin
Author/s:
  • Sánchez Noriega, Kefrén
  • Aguilera Bonet, Irene
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: 2009
ISSN: 1098-0121
Volume: 79
Subjects:
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Tecnología Fotónica y Bioingeniería
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Quantum calculations based on density-functional theory are carried out with the aim of discovering the origin of the electronic properties of Ti-implanted Si. This compound is a potential kind of intermediate-band photovoltaic material. Experimental results show a donor level at a few tenths of an eV below the conduction band for this compound. This could correspond to the electronic transition from an intermediate band to the conduction band of the host silicon. The structural, energetic, and electronic properties of several possible configurations appearing from the implantation of Ti on Si are calculated at different dilution levels in order to agree with the experimental conditions. Among the implantation processes, all of which are energetically unfavorable, interstitial Ti setting implies the energetic balance closest to the equilibrium, which agrees with the experimental measurements. Our conclusions predict that interstitial Ti atoms are responsible for the electronic transition found from the measurements, forecasting that a band fulfilling all the requirements of an intermediate-band material is formed in the compound. The optical absorption coefficient of an interstitially Ti-implanted Si compound is shown to illustrate the photoabsorption enhancement achieved in the main part of the solar spectrum with regard to bulk Si.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainCSD2006-0004GENESIS-FVUnspecifiedInvestigación en materia de una nueva generación de materiales, células y sistemas para la conversión fotovoltaica. Consolider-Ingenio 2010.
Government of SpainMAT2006-10618CALIBANDUnspecifiedNuevos materiales fotovoltaicos de banda intermedia basados en calcogenuros
Madrid Regional GovernmentS-0505/ENE/0310NUMANCIAUnspecifiedNueva generación de materiales, dispositivos y estrategias fotovoltaicas para un mejor aprovechamiento de la energía del sol

More information

Item ID: 62370
DC Identifier: http://oa.upm.es/62370/
OAI Identifier: oai:oa.upm.es:62370
DOI: 10.1103/PhysRevB.79.165203
Official URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.165203
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 25 Mar 2020 11:55
Last Modified: 25 Mar 2020 11:55
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