Strain Engineered Band Gaps and Electronic Properties in PbPdO₂ and PbPd0.75Co0.25O₂ Slabs

Yanmin Yang; Kehua Zhong; Guigui Xu; Jian-Min Zhang; Zhigao Huang

doi:10.3390/ma11102002

Strain Engineered Band Gaps and Electronic Properties in PbPdO₂ and PbPd_0.75Co_0.25O₂ Slabs

Materials (Basel). 2018 Oct 16;11(10):2002. doi: 10.3390/ma11102002.

Authors

Yanmin Yang^{1

2}, Kehua Zhong^{3

4}, Guigui Xu⁵, Jian-Min Zhang^{6

7}, Zhigao Huang^{8

9}

Affiliations

¹ Fujian 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.
² Fujian Provincial Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Xiamen 361005, China. yym@fjnu.edu.cn.
³ Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China. khzhong@fjnu.edu.cn.
⁴ Fujian Provincial Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Xiamen 361005, China. khzhong@fjnu.edu.cn.
⁵ Concord University College, Fujian Normal University, Fuzhou 350117, China. xuguigui082@126.com.
⁶ Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China. jmzhang@fjnu.edu.cn.
⁷ Fujian Provincial Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Xiamen 361005, China. jmzhang@fjnu.edu.cn.
⁸ Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China. zghuang@fjnu.edu.cn.
⁹ Fujian Provincial Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Xiamen 361005, China. zghuang@fjnu.edu.cn.

Abstract

Electronic structure and corresponding electrical properties of PbPdO₂ and PbPd_0.75Co_0.25O₂ 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 PbPd_0.75Co_0.25O₂ 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 PbPd_0.75Co_0.25O₂ 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.

Keywords: PbPdO2; anisotropic; band gap; first-principles calculations; piezoresistance; strain.