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Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Li, YH; Walsh, A; Chen, SY; Yin, WJ; Yang, JH; Li, JB; Da Silva, JLF; (2009) Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. APPL PHYS LETT , 94 (21) 10.1063/1.3143626.

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Abstract

Using an all-electron band structure approach, we have systematically calculated the natural band offsets between all group IV, III-V, and II-VI semiconductor compounds, taking into account the deformation potential of the core states. This revised approach removes assumptions regarding the reference level volume deformation and offers a more reliable prediction of the "natural" unstrained offsets. Comparison is made to experimental work, where a noticeable improvement is found compared to previous methodologies.

Type: Article
Title: Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors
DOI: 10.1063/1.3143626
Keywords: ab initio calculations, band structure, cadmium compounds, III-V semiconductors, II-VI semiconductors, IV-VI semiconductors, zinc compounds, D-ORBITALS, CONDUCTION, ENERGY, RULE
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/122140
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