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

Yong Hua Li, Aron Walsh, Shiyou Chen, Wan Jian Yin, Ji Hui Yang, Jingbo Li, Juarez L.F. Da Silva, X. G. Gong, Su Huai Wei

Research output: Contribution to journalArticlepeer-review

193 Scopus citations


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.

Original languageEnglish
Article number212109
JournalApplied Physics Letters
Issue number21
StatePublished - 2009

Bibliographical note

Funding Information:
The work at NREL is funded by the U.S. Department of Energy (DOE), under Contract No. DE-AC36-08GO28308. The work at Fudan University is partially supported by the National Science Foundation of China and the Special Funds for Major State Basic Research.


Dive into the research topics of 'Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors'. Together they form a unique fingerprint.

Cite this