首页|First-principles study on the electronic and optical properties of strain-tuned mixed-halide double perovskites Cs2TiI6-xBrx
First-principles study on the electronic and optical properties of strain-tuned mixed-halide double perovskites Cs2TiI6-xBrx
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NSTL
Elsevier
The properties of Cs2TiI6-xBrx using density functional theory were investigated. With the increase of Br doping, the structural stability is improved. Then the pressure is introduced to change the energy gap of Cs2TiI6-xBrx. Meanwhile, the optical absorption coefficient changes obviously with both pressure and Br doping. The major absorption region narrows and the peak value becomes higher with the increasing of pressure. While the peak value starts with a small decrease and then a rise with Br doping. Normalized the absorption rate and compared with the wavelength in sunlight, we get the optical coincidence index (OCI). These results demonstrate that under the influence of doping, both Cs2TiI2Br4 and Cs2TiI3Br3 are suitable materials for solar cells. When the pressure increases, the stability of Cs2TiI6-xBrx is enhanced, while the optical absorption is attenuated. Based on suitable absorption coefficient and strong OCI, Cs2TiI2Br4 and Cs2TiIBr5 are ideal light harvesting materials.
NSTL
Elsevier
