Li, YH and Walsh, A and Chen, SY and Yin, WJ and Yang, JH and Li, JB and Da Silva, JLF and Gong, XG and Wei, SH (2009) Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. APPL PHYS LETT , 94 (21) , Article 212109. 10.1063/1.3143626.
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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.
|Title:||Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors|
|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 > Chemistry|
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