First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory
- Materials and Molecular Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering (CN9044), California Institute of Technology, Pasadena, California 91125 (United States)
- Hughes Malibu Research Laboratories, Malibu, California 90265 (United States)
The use of localized Gaussian basis functions for large scale first principles density functional calculations with periodic boundary conditions (PBC) in 2 dimensions and 3 dimensions has been made possible by using a dual space approach. This new method is applied to the study of electronic properties of II--VI (II=Zn, Cd, Hg; VI=S, Se, Te, Po) and III--V (III=Al, Ga; V=As, N) semiconductors. Valence band offsets of heterojunctions are calculated including both bulk contributions and interfacial contributions. The results agree very well with available experimental data. The {ital p}(2{times}1) cation terminated surface reconstructions of CdTe and HgTe (100) are calculated using the local density approximation (LDA) with two-dimensional PBC and also using the {ital ab} {ital initio} Hartree--Fock (HF) method with a finite cluster. The LDA and HF results do not agree very well. {copyright} {ital 1995} {ital American} {ital Vacuum} {ital Society}
- OSTI ID:
- 83918
- Journal Information:
- Journal of Vacuum Science and Technology. B, Microelectronics Processing and Phenomena, Vol. 13, Issue 4; Other Information: PBD: Jul 1995
- Country of Publication:
- United States
- Language:
- English
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