First-principles analysis of the structural, electronic, and elastic properties of cubic organic–inorganic perovskite HC(NH 2 ) 2 PbI 3
| Autor: | Jun-Tao Wang, Xiao-Nan Fu, Jun-Fei Wang |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Band gap General Physics and Astronomy 02 engineering and technology Electron 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Ion Chemical bond 0103 physical sciences Density of states Direct and indirect band gaps Density functional theory 010306 general physics 0210 nano-technology Electronic band structure |
| Zdroj: | Chinese Physics B. 26:106301 |
| ISSN: | 1674-1056 |
| DOI: | 10.1088/1674-1056/26/10/106301 |
| Popis: | The structural, electronic, and elastic properties of cubic HC(NH2)2PbI3 perovskite are investigated by density functional theory using the Tkatchenko–Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH2 and I ions is found to have a crucial role in FAPbI3 stability. The first calculated band structure shows that HC(NH2)2PbI3 has a direct bandgap (1.02 eV) at R-point, lower than the bandgap (1.53 eV) of CH3NH3PbI3. The calculated density of states reveals that the strong hybridization of s(Pb)– p(I) orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R–Γ and R–M directions are estimated to be smaller: and respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC(NH2)2PbI3 is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC(NH2)2PbI3 as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates. |
| Databáze: | OpenAIRE |
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