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First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory

Chen, Xiaojie and Mintz, Abner and Hu, Jinsong and Hua, Xinlei and Zinck, Jenna and Goddard, William A., III (1995) First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory. Journal of Vacuum Science and Technology B, 13 (4). pp. 1715-1727. ISSN 1071-1023. http://resolver.caltech.edu/CaltechAUTHORS:CHEjvstb95a

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Abstract

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 p(2 × 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 ab initio Hartree–Fock (HF) method with a finite cluster. The LDA and HF results do not agree very well.


Item Type:Article
Additional Information:©1995 American Vacuum Society (Received 16 January 1995; accepted 23 January 1995) This work was partially funded by the Hughes Research Labs and by the National Science Foundation (ASC 92-100368). Part of the computations were carried out on the JPL Cray-YMP supercomputer (under the Caltech-JPL supercomputing project) and part on the Cray-YMP supercomputer in the Goddard Space Center. The facilities of the MSC are also supported by grants from DOE-AICD, Aramco, Asahi Chemical, Asahi Glass, Chevron Petroleum Technology, Hercules, Xerox, Oronite, Chevron Refinery Technology, and the Beckman Institute.
Subject Keywords:HETEROJUNCTIONS; SEMICONDUCTOR MATERIALS; SURFACE PROPERTIES; ELECTRONIC STRUCTURE; HARTREE – FOCK METHOD; SURFACE RECONSTRUCTION; AB INITIO CALCULATIONS; DENSITY FUNCTIONAL METHOD
Record Number:CaltechAUTHORS:CHEjvstb95a
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:CHEjvstb95a
Alternative URL:http://dx.doi.org/10.1116/1.587883
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3230
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:23 May 2006
Last Modified:26 Dec 2012 08:53

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