Complex centers of hydrogen in tin dioxide
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| 001 | 605488630 | ||
| 003 | CHVBK | ||
| 005 | 20210128100456.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1735-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1735-2 | ||
| 245 | 0 | 0 | |a Complex centers of hydrogen in tin dioxide |h [Elektronische Daten] |c [P. Borges, L. Scolfaro, L. Assali] |
| 520 | 3 | |a Tin dioxide is a wide band-gap semiconductor and is part of a class of promising transparent conducting oxides. It shows n-type conductivity, even when not intentionally doped, and is usually attributed to intrinsic defects. Theoretically, the unintentional doping with hydrogen, either at interstitials or at O sites, has been proposed to provide the shallow donors for the n-type conductivity of SnO2. Since H is an electrically active impurity present in many growth environments, a deeper theoretical understanding of the hydrogen and H-related complexes in SnO2 is highly welcome. We present here the results of ab initio studies, based on self-consistent electronic structure calculations, based on Perdew, Burke and Ernzerhof plus the on-site Coulomb correction and Heyd-Scuseria-Ernzerhof hybrid functional approaches, for several H-related defect centers in SnO2. Isolated substitutional (HO) and interstitial (Hi) impurities, as well as some complexes related to them, like 2H, HO-H VSn-H, VSn-2H, VO-H2, VO-2H and Sni-H, have been analyzed from structural and electronic properties, formation energy and vibrational frequencies. A comparison of our calculated vibrational frequencies with recent infrared measurements (IR) allowed us to ascribe the observed IR peaks to the H-related centers. This, added to the low formation energy of the VO-H2 center, and nudged-elastic band method-based calculations, is a strong indication for this center to be the source of hidden hydrogen in SnO2. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ab initio calculation |2 nationallicence | |
| 690 | 7 | |a Hydrogen impurity |2 nationallicence | |
| 690 | 7 | |a Tin dioxide |2 nationallicence | |
| 700 | 1 | |a Borges |D P. |u Instituto de Ciências Exatas e Tecnologia, Universidade Federal de Viçosa, CEP 38810-000, Rio Paranaíba, MG, Brazil |4 aut | |
| 700 | 1 | |a Scolfaro |D L. |u Department of Physics, Texas State University, 78666, San Marcos, TX, USA |4 aut | |
| 700 | 1 | |a Assali |D L. |u Instituto de Física, Universidade de São Paulo, CP 66318, CEP 05315-970, São Paulo, SP, Brazil |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-7 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1735-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1735-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Borges |D P. |u Instituto de Ciências Exatas e Tecnologia, Universidade Federal de Viçosa, CEP 38810-000, Rio Paranaíba, MG, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Scolfaro |D L. |u Department of Physics, Texas State University, 78666, San Marcos, TX, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Assali |D L. |u Instituto de Física, Universidade de São Paulo, CP 66318, CEP 05315-970, São Paulo, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-7 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | ||