Kim, Seungchul 2024-10-26T16:30:09Z 2024-10-26T16:30:09Z 2024-10-25 2024-12 1567-1739 https://pubs.kist.re.kr/handle/201004/150894 We have demonstrated that the electronic structures of interfaces between semiconductors, dislocations in solids, and real-size quantum dots-which are challenging to simulate due to the large number of atoms involved-can be calculated in a cost-effective and accurate manner through the implementation of the GGA-1/2 formalism with a pseudo-atomic orbital (PAO) basis. The band offsets, particularly those of the valence bands, of four interfaces (InAs/AlSb, ZnSe/ZnS, GaN/SiO2, and anatase/rutile) and the light absorption spectrum of a ZnSe/ZnS core/shell quantum dot with a diameter of 4.9 nm and the redshift due to the shell were accurately reproduced. The combination of the PAO basis and half-occupation method represents a highly realistic approach to studying the electronic structure of semiconductor heterostructures, as it allows for the relaxation of constraints in the size of the structural model while accurately predicting band edge positions. English The Korean Physical Society Accurate and efficient electronic structure calculations of semiconductor heterostructures using GGA-1/2 formalism Article 10.1016/j.cap.2024.10.003 1 Current Applied Physics, v.68, pp.196 - 205 Current Applied Physics 68 196 205 Y scie scopus kci 001331829600001 2-s2.0-85205575164 Materials Science, Multidisciplinary Physics, Applied Materials Science Physics Article TOTAL-ENERGY CALCULATIONS BAND ALIGNMENT ANATASE RUTILE PSEUDOPOTENTIALS PHOTOLYSIS WATER INAS GASB PAO basis DFT-1/2 Heterostructures of semiconductors Electronic structure Band offsets