TY - JOUR
T1 - Structural and electronic properties of CuSbS 2 and CuBiS 2
T2 - Potential absorber materials for thin-film solar cells
AU - Dufton, Jesse T.R.
AU - Walsh, Aron
AU - Panchmatia, Pooja M.
AU - Peter, Laurie M.
AU - Colombara, Diego
AU - Islam, M. Saiful
PY - 2012/5/28
Y1 - 2012/5/28
N2 - As the demand for photovoltaics rapidly increases, there is a pressing need for the identification of new visible light absorbing materials for thin-film solar cells that offer similar performance to the current technologies based on CdTe and Cu(In,Ga)Se 2. Metal sulphides are the ideal candidate materials, but their band gaps are usually too large to absorb significant fractions of visible light. However, by combining Cu + (low binding energy d 10 band) and Sb 3+/Bi 3+ (low binding energy s 2 band), the ternary sulphides CuSbS 2 and CuBiS 2 are formed, which have been gathering recent interest for solar cell applications. Using a hybrid density functional theory approach, we calculate the structural and electronic properties of these two materials. Our results highlight the stereochemical activity of the Sb and Bi lone pair electrons, and predict that the formation of hole carriers will occur in the Cu d 10 band and hence will involve oxidation of Cu(i).
AB - As the demand for photovoltaics rapidly increases, there is a pressing need for the identification of new visible light absorbing materials for thin-film solar cells that offer similar performance to the current technologies based on CdTe and Cu(In,Ga)Se 2. Metal sulphides are the ideal candidate materials, but their band gaps are usually too large to absorb significant fractions of visible light. However, by combining Cu + (low binding energy d 10 band) and Sb 3+/Bi 3+ (low binding energy s 2 band), the ternary sulphides CuSbS 2 and CuBiS 2 are formed, which have been gathering recent interest for solar cell applications. Using a hybrid density functional theory approach, we calculate the structural and electronic properties of these two materials. Our results highlight the stereochemical activity of the Sb and Bi lone pair electrons, and predict that the formation of hole carriers will occur in the Cu d 10 band and hence will involve oxidation of Cu(i).
UR - http://www.scopus.com/inward/record.url?scp=84860443718&partnerID=8YFLogxK
U2 - 10.1039/c2cp40916j
DO - 10.1039/c2cp40916j
M3 - Article
AN - SCOPUS:84860443718
SN - 1463-9076
VL - 14
SP - 7229
EP - 7233
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 20
ER -