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Title: Origin of localization in Ti-doped Si

Abstract

Intermediate band semiconductors hold the promise to significantly improve the efficiency of solar cells but only if the intermediate impurity band is metallic. We apply a recently developed first principles method to investigate the origin of electron localization in Ti doped Si, a promising candidate for intermediate band solar cells. We compute the critical Ti concentration and compare it against the available experimental data. Although Anderson localization is often overlooked in the context of intermediate band solar cells, our results show that in Ti doped Si it plays a more important role in the metal insulator transition than Mott localization. To this end we have devised a way to gauge the relative strengths of these two localization mechanisms that can be applied to study localization in doped semiconductors in general. Lastly, our findings have important implications for the theory of intermediate band solar cells.

Authors:
 [1];  [2];  [1];  [3];  [4];  [5];  [6];  [1];  [1]; ORCiD logo [7]
  1. Louisiana State Univ., Baton Rouge, LA (United States)
  2. RWTH Aachen Univ., Aachen (Germany)
  3. Shanghai Jiao Tong Univ., Shanghai (China)
  4. GIST, Gwangju (South Korea)
  5. Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (India)
  6. Middle Tennessee State Univ., Murfreesboro, TN (United States)
  7. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1484099
Alternate Identifier(s):
OSTI ID: 1481447
Grant/Contract Number:  
AC05-00OR22725; SC0017861; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhang, Yi, Nelson, Ryky, Tam, Ka -Ming, Ku, Wei, Yu, U., Vidhyadhiraja, N. S., Terletska, Hanna, Moreno, Juana, Jarrell, Mark, and Berlijn, Tom. Origin of localization in Ti-doped Si. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.98.174204.
Zhang, Yi, Nelson, Ryky, Tam, Ka -Ming, Ku, Wei, Yu, U., Vidhyadhiraja, N. S., Terletska, Hanna, Moreno, Juana, Jarrell, Mark, & Berlijn, Tom. Origin of localization in Ti-doped Si. United States. doi:10.1103/PhysRevB.98.174204.
Zhang, Yi, Nelson, Ryky, Tam, Ka -Ming, Ku, Wei, Yu, U., Vidhyadhiraja, N. S., Terletska, Hanna, Moreno, Juana, Jarrell, Mark, and Berlijn, Tom. Fri . "Origin of localization in Ti-doped Si". United States. doi:10.1103/PhysRevB.98.174204.
@article{osti_1484099,
title = {Origin of localization in Ti-doped Si},
author = {Zhang, Yi and Nelson, Ryky and Tam, Ka -Ming and Ku, Wei and Yu, U. and Vidhyadhiraja, N. S. and Terletska, Hanna and Moreno, Juana and Jarrell, Mark and Berlijn, Tom},
abstractNote = {Intermediate band semiconductors hold the promise to significantly improve the efficiency of solar cells but only if the intermediate impurity band is metallic. We apply a recently developed first principles method to investigate the origin of electron localization in Ti doped Si, a promising candidate for intermediate band solar cells. We compute the critical Ti concentration and compare it against the available experimental data. Although Anderson localization is often overlooked in the context of intermediate band solar cells, our results show that in Ti doped Si it plays a more important role in the metal insulator transition than Mott localization. To this end we have devised a way to gauge the relative strengths of these two localization mechanisms that can be applied to study localization in doped semiconductors in general. Lastly, our findings have important implications for the theory of intermediate band solar cells.},
doi = {10.1103/PhysRevB.98.174204},
journal = {Physical Review B},
number = 17,
volume = 98,
place = {United States},
year = {Fri Nov 09 00:00:00 EST 2018},
month = {Fri Nov 09 00:00:00 EST 2018}
}

Journal Article:
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
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Metal-insulator transitions
journal, October 1998

  • Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
  • Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
  • DOI: 10.1103/RevModPhys.70.1039