2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | 1994 | 1993 | 1992 | 1991 | 1990 | 1989 | 1988 | 1987 | 1986 | 1985 | 1984 | 1983 | 1982 | 1981 | 1980 | 1979 | 1978 | 1977 | 1976 | 1975 | 1974 | 1973 | 1972 | 1971 | 1970 | 1969 | 1968 | 1967 | 1966 | 1965 | 1964 | 1963 | 1962 | 1961 | 500 | 76 | 0
Hydrogen states in mixed-cation CuIn(1-x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy
Authors: Marinopoulos, AG; Vilao, RC; Alberto, HV; Ribeiro, EFM; Gil, JM; Mengyan, PW; Goeks, MR; Kauk-Kuusik; Lord, JS
Ref.: Philos. Mag. 101(22), 2412-2434 (2021)
Abstract: First-principles calculations were performed jointly with muon-spin (mu SR) spectroscopy experiments in order to examine the electrical activity of hydrogen in mixed-cation chalcopyrite Cu(In1-x,Ga-x)Se-2 (CIGS) alloys and other related compounds commonly used as absorbers in solar-cell technology. The study targeted the range of Ga concentrations most relevant in typical solar cells. By means of a hybrid-functional approach the charge-transition levels of hydrogen were determined and the evolution of the defect pinning level, E(+/-), was monitored as a function of the Ga content. The use of E(+/-) as a metric of the charge-neutrality level allowed the alignment of band structures, thus providing the band offsets between the CuInSe2 compound and the CIGS alloys. The mu SR measurements in both thin-film and bulk CIGS materials confirmed that the positively charged state is the thermodynamically stable configuration of hydrogen for p-type conditions. The interpretation of the mu SR data further addressed the existence of a metastable quasi-atomic neutral configuration that was resolved from the calculations and led to a formation model for muon implantation.
