The electronic structure of the PbS(-100) with vacancy defect: first-principles study

Zong-ling Ding; Huai-zhong Xing; Yan Huang; Xiao-shuang Chen

doi:10.1117/12.754973

8 January 2008 The electronic structure of the PbS(-100) with vacancy defect: first-principles study

Zong-ling Ding, Huai-zhong Xing, Yan Huang, Xiao-shuang Chen

Proceedings Volume 6835, Infrared Materials, Devices, and Applications; 68350L (2008) https://doi.org/10.1117/12.754973
Event: Photonics Asia 2007, 2007, Beijing, China

Abstract

Electronic properties of both Pb and S vacancy defect in PbS(-100) have been studied using the first principles density functional theory (DFT) calculations with the plane-wave pseudopotentials. The densities of states are computed to investigate the effect of the Pb and S vacancy on the electronic structure, respectively. In the case of S vacancy defect, the Fermi energy shifted to the conduction band making it an n-type PbS (donor). While in the case of Pb vacancy the DOS do change appreciably.

Citation Download Citation

Zong-ling Ding, Huai-zhong Xing, Yan Huang, and Xiao-shuang Chen "The electronic structure of the PbS(-100) with vacancy defect: first-principles study", Proc. SPIE 6835, Infrared Materials, Devices, and Applications, 68350L (8 January 2008); https://doi.org/10.1117/12.754973

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