Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs
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 structur...
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doaj-ae312dee825a4413b5359378b9a199922020-11-25T00:17:05ZengMDPI AGMaterials1996-19442018-10-011110200210.3390/ma11102002ma11102002Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 SlabsYanmin Yang0Kehua Zhong1Guigui Xu2Jian-Min Zhang3Zhigao Huang4Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, ChinaFujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, ChinaConcord University College, Fujian Normal University, Fuzhou 350117, ChinaFujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, ChinaFujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, ChinaElectronic 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.http://www.mdpi.com/1996-1944/11/10/2002PbPdO2strainband gappiezoresistanceanisotropicfirst-principles calculations |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Yanmin Yang Kehua Zhong Guigui Xu Jian-Min Zhang Zhigao Huang |
spellingShingle |
Yanmin Yang Kehua Zhong Guigui Xu Jian-Min Zhang Zhigao Huang Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs Materials PbPdO2 strain band gap piezoresistance anisotropic first-principles calculations |
author_facet |
Yanmin Yang Kehua Zhong Guigui Xu Jian-Min Zhang Zhigao Huang |
author_sort |
Yanmin Yang |
title |
Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs |
title_short |
Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs |
title_full |
Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs |
title_fullStr |
Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs |
title_full_unstemmed |
Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs |
title_sort |
strain engineered band gaps and electronic properties in pbpdo2 and pbpd0.75co0.25o2 slabs |
publisher |
MDPI AG |
series |
Materials |
issn |
1996-1944 |
publishDate |
2018-10-01 |
description |
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. |
topic |
PbPdO2 strain band gap piezoresistance anisotropic first-principles calculations |
url |
http://www.mdpi.com/1996-1944/11/10/2002 |
work_keys_str_mv |
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