한규승 여인원 Ye, Kun Hee Hwang,Cheol Seong Choi, Jung Hae 2024-01-12T03:30:42Z 2024-01-12T03:30:42Z 2022-04-01 2022-06 0921-5107 https://pubs.kist.re.kr/handle/201004/76718 The composition- and configuration-dependent bandgaps of pseudobinary Ga(As,Sb) are examined by the cluster expansion method and statistical thermodynamics based on density functional theory. The bandgaps and energetic stability of 330,000 configurations in the entire composition range show a consistent inverse relationship, in that a configuration with lower energy has a higher bandgap for a given composition. This inverse relation can be deduced from the opposite signs of effective cluster interaction coefficients for bandgap and energy, and can be quantified by the correlations of properties with short-range order parameters. The bandgap of GaAs0.5Sb0.5 varies from 0.02 to 0.93 eV depending on the atomic configuration, which suggests another tremendous chance to tune the bandgap by the configuration control. The average bandgap of a certain composition, calculated by the ab initio thermodynamics, decreases with increasing temperature. The calculated average bandgap shows feasible agreement with the experimental bandgap, reproducing the bandgap bowing. English Elsevier BV Atomistic prediction on the composition- and configuration-dependent bandgap of Ga(As,Sb) using cluster expansion and ab initio thermodynamics Article 10.1016/j.mseb.2022.115713 1 Materials Science & Engineering B: Solid-State Materials for Advanced Technology, v.280 Materials Science & Engineering B: Solid-State Materials for Advanced Technology 280 N scie scopus 000819940600008 Materials Science, Multidisciplinary Physics, Condensed Matter Materials Science Physics Article TOTAL-ENERGY CALCULATIONS TEMPERATURE-DEPENDENCE ORDERED STRUCTURES MISCIBILITY GAP BI SURFACTANT GROWTH GAAS1-YSBY Ga(As,Sb) solid solution III-V compound semiconductor Composition-dependent bandgap Configuration-dependent bandgap Cluster expansion Ab initio thermodynamics