Abstract
Spontaneous polarization and inversion symmetry breaking in ferroelectric materials lead to their use as photovoltaic devices. However, further advancement of their applications are hindered by the paucity of ways of reducing bandgaps and enhancing photocurrent. By unravelling the correlation between ferroelectric materials responses to solar irradiation and their local structure and electric polarization landscapes, here we show from first principles that substantial bulk photovoltaic effect enhancement can be achieved by nanolayering PbTiO 3 with nickel ions and oxygen vacancies ((PbNiO 2) x (PbTiO 3) 1' 'x). The enhancement of the total photocurrent for different spacings between the Ni-containing layers can be as high as 43 times due to a smaller bandgap and photocurrent direction alignment for all absorption energies. This is due to the electrostatic effect that arises from nanolayering. This opens up the possibility for control of the bulk photovoltaic effect in ferroelectric materials by nanoscale engineering of their structure and composition.
| Original language | English |
|---|---|
| Article number | 10419 |
| Journal | Nature Communications |
| Volume | 7 |
| DOIs | |
| State | Published - 21 Jan 2016 |
| Externally published | Yes |
Bibliographical note
Funding Information:F.W. was supported by the National Science Foundation, under Grant DMR-1124696. S.M.Y. was supported by the Department of Energy Office of Basic Energy Sciences under Grant DE-FG02-07ER46431, and a National Research Council Research Associateship Award at the US Naval Research Laboratory. F.Z. was supported by the National Science Foundation under Grant CMMI-1334241. I.G. was supported by the Office of Naval Research under Grant N00014-12-1-1033. A.M.R. was supported by the Office of Naval Research under Grant N00014-11-1-0664. Computational support was provided by the High-Performance Computing Modernization Office of the Department of Defense and the National Energy Research Scientific Computing Center of the Department of Energy.
Funding
F.W. was supported by the National Science Foundation, under Grant DMR-1124696. S.M.Y. was supported by the Department of Energy Office of Basic Energy Sciences under Grant DE-FG02-07ER46431, and a National Research Council Research Associateship Award at the US Naval Research Laboratory. F.Z. was supported by the National Science Foundation under Grant CMMI-1334241. I.G. was supported by the Office of Naval Research under Grant N00014-12-1-1033. A.M.R. was supported by the Office of Naval Research under Grant N00014-11-1-0664. Computational support was provided by the High-Performance Computing Modernization Office of the Department of Defense and the National Energy Research Scientific Computing Center of the Department of Energy.
| Funders | Funder number |
|---|---|
| High-Performance Computing Modernization Office of the Department of Defense | |
| National Energy Research Scientific Computing Center | |
| US Naval Research Laboratory | CMMI-1334241 |
| National Science Foundation | 1334241, DMR-1124696, 1124696 |
| Office of Naval Research | N00014-11-1-0664, N00014-12-1-1033 |
| U.S. Department of Energy | |
| Basic Energy Sciences | DE-FG02-07ER46431 |
