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.
Bibliographical noteFunding 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.