TY - JOUR
T1 - First-principles calculations of the phase diagrams and band gaps in CuInSe 2-CuGaSe 2 and CuInSe 2-CuAlSe 2 pseudobinary systems
AU - Kumagai, Yu
AU - Soda, Yoshito
AU - Oba, Fumiyasu
AU - Seko, Atsuto
AU - Tanaka, Isao
PY - 2012/1/17
Y1 - 2012/1/17
N2 - The phase diagrams and band gaps in CuInSe 2-CuGaSe 2 (CIS-CGS) and CuInSe 2-CuAlSe 2 (CIS-CAS) pseudobinary systems are determined using a combination of first-principles calculations based on a hybrid Hartree-Fock density functional approach, cluster expansion, and Monte Carlo simulations. The CIS-CGS and CIS-CAS systems show phase-separation critical temperatures of 420 and 460 K, respectively. For both CuIn 1-xGa xSe 2 (CIGS) and CuIn 1-xAl xSe 2 (CIAS) alloys, the dependence of the band gaps on the temperature before quench is suggested to be small through the analysis of atomic configurational effects. The band gaps are generally close to those at the ideal disorder state and exhibit nearly quadratic composition dependences, i.e., band bowing. Composition-dependent bowing behavior is identified for CIAS, with a stronger bowing in a higher CAS composition range.
AB - The phase diagrams and band gaps in CuInSe 2-CuGaSe 2 (CIS-CGS) and CuInSe 2-CuAlSe 2 (CIS-CAS) pseudobinary systems are determined using a combination of first-principles calculations based on a hybrid Hartree-Fock density functional approach, cluster expansion, and Monte Carlo simulations. The CIS-CGS and CIS-CAS systems show phase-separation critical temperatures of 420 and 460 K, respectively. For both CuIn 1-xGa xSe 2 (CIGS) and CuIn 1-xAl xSe 2 (CIAS) alloys, the dependence of the band gaps on the temperature before quench is suggested to be small through the analysis of atomic configurational effects. The band gaps are generally close to those at the ideal disorder state and exhibit nearly quadratic composition dependences, i.e., band bowing. Composition-dependent bowing behavior is identified for CIAS, with a stronger bowing in a higher CAS composition range.
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U2 - 10.1103/PhysRevB.85.033203
DO - 10.1103/PhysRevB.85.033203
M3 - Article
AN - SCOPUS:84856504420
SN - 0163-1829
VL - 85
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 3
M1 - 033203
ER -