caa a22 4500 605488630 CHVBK 20210128100456.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00214-015-1735-2 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1735-2 Complex centers of hydrogen in tin dioxide [Elektronische Daten] [P. Borges, L. Scolfaro, L. Assali] 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. Springer-Verlag Berlin Heidelberg, 2015 Ab initio calculation nationallicence Hydrogen impurity nationallicence Tin dioxide nationallicence Borges P. Instituto de Ciências Exatas e Tecnologia, Universidade Federal de Viçosa, CEP 38810-000, Rio Paranaíba, MG, Brazil aut Scolfaro L. Department of Physics, Texas State University, 78666, San Marcos, TX, USA aut Assali L. Instituto de Física, Universidade de São Paulo, CP 66318, CEP 05315-970, São Paulo, SP, Brazil aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-7 1432-881X 134:11<1 2015 134 214 https://doi.org/10.1007/s00214-015-1735-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1735-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Borges P. Instituto de Ciências Exatas e Tecnologia, Universidade Federal de Viçosa, CEP 38810-000, Rio Paranaíba, MG, Brazil aut NATIONALLICENCE 700 1- Scolfaro L. Department of Physics, Texas State University, 78666, San Marcos, TX, USA aut NATIONALLICENCE 700 1- Assali L. Instituto de Física, Universidade de São Paulo, CP 66318, CEP 05315-970, São Paulo, SP, Brazil aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-7 1432-881X 134:11<1 2015 134 214