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Strain Engineered Band Gaps and Electronic Properties in PbPdO₂ and PbPd0.75Co0.25O₂ Slabs
Yanmin Yang1,2, Kehua Zhong3,4, Guigui Xu5
1Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China. yym@fjnu.edu.cn.
Abstract:
Electronic structure and corresponding electrical properties of PbPdO₂ and PbPd0.75Co0.25O₂ ultrathin slabs with (002) preferred orientation were systematically investigated using first-principles calculations. The calculated results revealed the strain induced evidently the changes of band structure and carrier concentration in both slabs. It was also found that PbPdO₂ and PbPd0.75Co0.25O₂ ultrathin slabs exhibited evident differences in the external strain dependence of the band gap and charge carrier concentration, which was strongly dependent on bond angle and bond length induced by in-plane anisotropy strain. Interestingly, the carrier concentration of the PbPd0.75Co0.25O₂ slab could increase up to 5⁻6 orders of magnitude with the help of external strain, which could explain the potential mechanism behind the observed colossal strain-induced electrical behaviors. This work demonstrated that the influence of the doping effect in the case of PbPdO₂ could be a potentially fruitful approach for the development of promising piezoresistive materials.
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