Exploring the photovoltaic potential of RbGeCl₃ perovskite: A DFT and SCAPS-1D approach for lead-free solar cells

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter Pub Date : 2025-02-10 DOI:10.1016/j.physb.2025.417007

Hamza Bochaoui , Mohamed El Bouabdellati

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Abstract

This study investigates the structural, optical, electronic, and mechanical properties of lead-free halide perovskite RbGeCl₃ using Density Functional Theory (DFT). The material exhibits a stable cubic phase with a lattice parameter of 5.28 Å and strong light absorption in the visible range, with an absorption coefficient of 3.5 × 10⁵ cm⁻¹, highlighting its potential for solar applications. Electronic properties reveal a direct bandgap of 0.92 eV (PBE) and 1.29 eV (HSE), further refined to 1.21 eV with HSE + SOC. Mechanically, RbGeCl₃ demonstrates robust stability supported by its bulk modulus and Poisson's ratio. SCAPS-1D simulations for a FTO/SnS₂/RbGeCl₃/Spiro-OMeTAD/C solar cell configuration, optimized for ETL, HTL, doping, and defect densities, achieved a power conversion efficiency of 17.51 % with a fill factor of 73.01 %. These findings position RbGeCl₃ as a promising lead-free perovskite for high-efficiency solar cells, warranting further experimental validation.

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探索 RbGeCl₃包晶石的光伏潜力：无铅太阳能电池的 DFT 和 SCAPS-1D 方法

该研究利用密度泛函理论（DFT）研究了无铅卤化物钙钛矿RbGeCl₃的结构、光学、电子和机械性能。该材料具有稳定的立方相，晶格参数为5.28 Å，在可见光范围内具有很强的光吸收，吸收系数为3.5 × 10 5 - cm⁻1，突出了其在太阳能领域的应用潜力。电子特性显示，直接带隙为0.92 eV （PBE）和1.29 eV (HSE)，在HSE + SOC下进一步细化为1.21 eV。机械上，RbGeCl₃在其体积模量和泊松比的支持下表现出强大的稳定性。对FTO/SnS₂/RbGeCl₃/Spiro-OMeTAD/C太阳能电池结构进行了SCAPS-1D模拟，优化了ETL、HTL、掺杂和缺陷密度，功率转换效率为17.51%，填充系数为73.01%。这些发现将RbGeCl₃定位为一种有前途的无铅钙钛矿，用于高效太阳能电池，需要进一步的实验验证。

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来源期刊

Physica B-condensed Matter 物理-物理：凝聚态物理

CiteScore

4.90

自引率

7.10%

发文量

703

审稿时长

44 days

期刊介绍： Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces