TY - JOUR
T1 - Ab initio study of M2SnBr6 (M = K, Rb, Cs)
T2 - electronic and optical properties
AU - Xia, H.
AU - Patterson, R.
AU - Conibeer, G.
AU - Huang, S.
PY - 2016/9
Y1 - 2016/9
N2 - In this work, the ground-state properties of the solution processable semiconductor M2SnBr6
(M = K, Rb, Cs) have been computed using density functional theory.
Similarities in the band structures are observed among these three
materials and are shown to result from minimal contributions of the
cation to electronic states near the Fermi level. A fundamental bandgap
of 1.2 eV is predicted for the materials, which is close to the ideal
bandgap for single-junction photovoltaic applications. However, in
reality, a larger bandgap is expected because DFT calculations with the
PBE functional underestimate the gap. Material optical properties
including dielectric constants, reflective indices, reflectance and
absorption coefficients are shown to be competitive for solar-energy
harvesting. The ionization energies are 6 eV below the vacuum level,
while effective masses are relatively small around 0.3, with light hole
masses comparable to those of electrons.
AB - In this work, the ground-state properties of the solution processable semiconductor M2SnBr6
(M = K, Rb, Cs) have been computed using density functional theory.
Similarities in the band structures are observed among these three
materials and are shown to result from minimal contributions of the
cation to electronic states near the Fermi level. A fundamental bandgap
of 1.2 eV is predicted for the materials, which is close to the ideal
bandgap for single-junction photovoltaic applications. However, in
reality, a larger bandgap is expected because DFT calculations with the
PBE functional underestimate the gap. Material optical properties
including dielectric constants, reflective indices, reflectance and
absorption coefficients are shown to be competitive for solar-energy
harvesting. The ionization energies are 6 eV below the vacuum level,
while effective masses are relatively small around 0.3, with light hole
masses comparable to those of electrons.
UR - http://www.scopus.com/inward/record.url?scp=84994666063&partnerID=8YFLogxK
U2 - 10.1209/0295-5075/115/57002
DO - 10.1209/0295-5075/115/57002
M3 - Article
AN - SCOPUS:84994666063
SN - 0295-5075
VL - 115
JO - EPL
JF - EPL
IS - 5
M1 - 57002
ER -