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First‐principles spectroscopic screening of hybrid perovskite (CH3CH2NH3PbI3) with fundamental physical properties: A potential photovoltaic absorber
International Journal of Energy Research ( IF 4.3 ) Pub Date : 2020-09-18 , DOI: 10.1002/er.5985 Tarun Kumar Joshi 1 , Akash Shukla 1 , Giriraj Sharma 2 , Ajay Singh Verma 1
International Journal of Energy Research ( IF 4.3 ) Pub Date : 2020-09-18 , DOI: 10.1002/er.5985 Tarun Kumar Joshi 1 , Akash Shukla 1 , Giriraj Sharma 2 , Ajay Singh Verma 1
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Herein, we have discussed the ethyl‐ammonium based hybrid perovskite (viz. CH3CH2NH3PbI3 or EAPbI3) as the potential candidate material for the development of photovoltaic devices having low processing cost and high power conversion efficiency (PCE). To address the stability and environmental issues due to leaching of lead from MAPbI3, we urge to replace cation CH3NH3+ (MA+) with an appropriate cation CH3CH2NH3+ (EA+) and hope that the EAPbI3 perovskite would prove to be a stable and eco‐friendly photovoltaic absorber (PVA) material yielding high PCE. We have investigated physical properties like energy bandgap, electron density distribution and optical coefficients by FP‐LAPW+lo and density functional theory (DFT). The present study reveals that EAPbI3 has a direct energy bandgap of 1.55 eV with absorption coefficient exceeding 2 × 104 per cm, which confirms its suitability as PVA material. The dependence of thermoelectric (TE) coefficients on chemical potential and carrier concentration at various temperatures has also been discussed. We have also carried out the calculations of spectroscopic limited maximum efficiency (SLME) parameter (30.5%), and the thermodynamic (TD) properties in the realm of quasi‐harmonic approximation. A detailed investigation on some of the properties of EAPbI3 perovskite relevant to PVA material is being done for the first time, the present study may motivate researchers for more comprehensive theoretical and experimental investigations in search of stable and economically and environmentally viable PVA materials.
中文翻译：
具有基本物理特性的杂化钙钛矿（CH3CH2NH3PbI3）的第一原理光谱筛选：潜在的光伏吸收剂
在此，我们已经讨论了基于乙基铵混合的钙钛矿（即CH 3 CH 2 NH 3碘化铅3或EAPbI 3）作为潜在的候选材料用于具有低处理成本和高功率转换效率（PCE）的光伏器件的发展。为了解决由于MAPbI 3浸出铅而引起的稳定性和环境问题，我们敦促用适当的阳离子CH 3 CH 2 NH 3 +（EA +）代替阳离子CH 3 NH 3 +（MA +），并希望EAPbI 3钙钛矿将被证明是一种稳定且环保的光伏吸收器（PVA）材料，可产生高PCE。我们通过FP‐LAPW + lo和密度泛函理论（DFT）研究了诸如能带隙，电子密度分布和光学系数等物理性质。本研究表明EAPbI 3具有1.55 eV的直接能带隙，吸收系数超过2×10 4每厘米，这证实了它适合用作PVA材料。还讨论了热电（TE）系数对各种温度下化学势和载流子浓度的依赖性。我们还进行了光谱极限最大效率（SLME）参数（30.5％）的计算，以及准谐波近似范围内的热力学（TD）特性的计算。首次对与PVA材料有关的EAPbI 3钙钛矿的某些特性进行了详细的研究，本研究可能会激励研究人员进行更全面的理论和实验研究，以寻求稳定，经济和环保的PVA材料。
更新日期：2020-09-18
中文翻译：
具有基本物理特性的杂化钙钛矿（CH3CH2NH3PbI3）的第一原理光谱筛选：潜在的光伏吸收剂
在此，我们已经讨论了基于乙基铵混合的钙钛矿（即CH 3 CH 2 NH 3碘化铅3或EAPbI 3）作为潜在的候选材料用于具有低处理成本和高功率转换效率（PCE）的光伏器件的发展。为了解决由于MAPbI 3浸出铅而引起的稳定性和环境问题，我们敦促用适当的阳离子CH 3 CH 2 NH 3 +（EA +）代替阳离子CH 3 NH 3 +（MA +），并希望EAPbI 3钙钛矿将被证明是一种稳定且环保的光伏吸收器（PVA）材料，可产生高PCE。我们通过FP‐LAPW + lo和密度泛函理论（DFT）研究了诸如能带隙，电子密度分布和光学系数等物理性质。本研究表明EAPbI 3具有1.55 eV的直接能带隙，吸收系数超过2×10 4每厘米，这证实了它适合用作PVA材料。还讨论了热电（TE）系数对各种温度下化学势和载流子浓度的依赖性。我们还进行了光谱极限最大效率（SLME）参数（30.5％）的计算，以及准谐波近似范围内的热力学（TD）特性的计算。首次对与PVA材料有关的EAPbI 3钙钛矿的某些特性进行了详细的研究，本研究可能会激励研究人员进行更全面的理论和实验研究，以寻求稳定，经济和环保的PVA材料。
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