First-principles investigation of isolated band formation in half-metallic TixGa1-xP (x=0.3125-0.25)

Palacios Clemente, Pablo and Fernández Sánchez, Julio Juan and Sánchez Noriega, Kefrén and Conesa Cegarra, José Carlos and Wahnón Benarroch, Perla (2006). First-principles investigation of isolated band formation in half-metallic TixGa1-xP (x=0.3125-0.25). "Physical Review B", v. 73 (n. 8); pp.. ISSN 2469-9950. https://doi.org/10.1103/PhysRevB.73.085206.

Description

Title: First-principles investigation of isolated band formation in half-metallic TixGa1-xP (x=0.3125-0.25)
Author/s:
  • Palacios Clemente, Pablo
  • Fernández Sánchez, Julio Juan
  • Sánchez Noriega, Kefrén
  • Conesa Cegarra, José Carlos
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: 2006
ISSN: 2469-9950
Volume: 73
Subjects:
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Several alloy semiconductors containing a transition metal atom of the type MGa4X3 with X=As or P and M=Sc or Ti have been found previously to present an isolated partially filled intermediate band within the usual band gap of the host semiconductors and have been proposed as highly efficient photovoltaic materials. In this paper, we carry out an ab initio investigation of band structures and electronic properties for the more chemically stable TixGa1−xP compound as a candidate for isolated intermediate band formation. We have calculated the electronic structures using self-consistent density functional theory method in both local density approximation and generalized gradient approximation (GGA) approaches and compared the GGA results with those obtained with the exact exchange method that we have implemented in the code SIESTA. Using spinpolarized localized wave functions to represent the valence electrons states and nonlocal pseudopotentials for the core electrons, we have also studied in detail the TixGa1−xP compounds at different dilution levels of the Ti transition metal atom (x=3.125%, 6.25%, 12.5%, 25.0%) and for two (cubic and tetragonal) different crystal cells. Results at the different dilutions show in all cases a fully spin-polarized structure and, except for the case of immediate Ti neighbors, indicate a rather small spin coupling between Ti atoms and confirm the presence of the isolated narrow partially filled intermediate band for this compound. They also show the higher suitability of isotropic crystal structures for obtaining in these materials the intermediate band with the desired small band width.

Funding Projects

TypeCodeAcronymLeaderTitle
FP6SES6-CT-2003-502620FULLSPECTRUMUnspecifiedA new PV wave making more efficient use of the solar spectrum
Government of SpainMAT2004-04631UnspecifiedUnspecifiedUnspecified

More information

Item ID: 62341
DC Identifier: http://oa.upm.es/62341/
OAI Identifier: oai:oa.upm.es:62341
DOI: 10.1103/PhysRevB.73.085206
Official URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.73.085206
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 24 Mar 2020 10:44
Last Modified: 24 Mar 2020 10:44
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