作者:Teng, Q (Teng, Qiang)[1,2 ]; Shi, TT (Shi, Tingting)[3 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]
查看 ResearcherID 和 ORCIDThe long-term stability remains one of the main challenges for the commercialization of the rapidly developing hybrid organic-inorganic perovskite solar cells. Herein, we investigate the electronic and optical properties of the recently reported hybrid halide perovskite (CH2)(2)NH2PbI3 (AZPbI(3)), which exhibits a much better stability than the popular halide perovskites CH3NH3PbI3 and HC(NH2)(2)PbI3, by using density functional theory (DFT). We find that AZPbI(3) possesses a band gap of 1.31 eV, ideal for single-junction solar cells, and its optical absorption is comparable with those of the popular CH3NH3PbI3 and HC(NH2)(2)PbI3 materials in the whole visible-light region. In addition, the conductivity of AZPbI(3) can be tuned from efficient p-type to n-type, depending on the growth conditions. Besides, the charge-carrier mobilities and lifetimes are unlikely hampered by deep transition energy levels, which have higher formation energies in AZPbI(3) according to our calculations. Overall, we suggest that the perovskite AZPbI(3) is an excellent candidate as a stable high-performance photovoltaic absorber material.
作者关键词:density functional calculation; electronic property; lead halide perovskite; photovoltaic; solar cell
KeyWords Plus:TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; HALIDE PEROVSKITES; SOLAR-CELLS; EFFICIENCY; TRIHALIDE; FORMABILITY; STABILITY; LENGTHS
通讯作者地址:Zhao, YJ (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
电子邮件地址:zhaoyj@scut.edu.cn
| 基金资助机构 | 授权号 |
|---|---|
| NSFC | 11574088 51431001 |
| Foundation for Innovative Research Groups of the National Natural Science Foundation of China | 51621001 |
| Natural Science Foundation of Guangdong Province of China | 2016A030312011 |