Cs2AuBiCl6 is considered to be a potential lead‐free double perovskite alternative for perovskite solar cells. Its electronic and optical properties are investigated using density functional theory. The electronic properties of Cs2AuBiCl6 material ensure a bandgap of 1.40 eV (without considering SOC) and 1.12 eV (with SOC) using mBJ exchange‐correlation functional, close to the optimal bandgap for solar cell application as per the Shockley–Queisser limit. Optical properties suggest a high absorption coefficient ≈105 cm−1 with low reflectance, making it the optimal absorber material. Furthermore, the photovoltaic performance of Cs2AuBiCl6 based single‐junction transparent conducting oxide (TCO)/IDL1/Cs2AuBiCl6/IDL2/Cu2O solar cell is investigated using SCAPS‐1D device simulation program. The impact of electron affinity, thickness, carrier concentration, defect density, and interface defect density is examined using interface defect layer (IDL) on the photovoltaic performance. The maximum photoconversion efficiency (PCE) of ≈22.18% is noticed for optimized material's parameters. These studies on TCO/IDL1/Cs2AuBiCl6/IDL2/Cu2O solar cell will provide guidelines for designing and developing an efficient lead‐free perovskite‐based solar cell as an alternative to conventional halide perovskite materials based solar cell.
A mere decade-long research focused on perovskites for
photovoltaics
(PVs) has unearthed their exciting promise. However, as an alternative
to the inaugural class of single perovskites, which suffer from instability
and toxicity, an interesting class of halide double perovskites (DPs)
have recently been in the hot list of photovolatic (PV) researchers.
This article presents 27 Cs2BB′X6 halide
DPs using different exchange–correlation approximations and
reports investigations based on factors such as the Goldschmidt tolerance
factor (t) and modified tolerance factor (t
′) and thermodynamical investigations
considering mixed decomposition pathways for assessing their stability.
The spin–orbit coupling (SOC) is explored to understand the
role of the heavy element as an alternative to Pb. A wide range of
band gaps (0.2 eV to 2.35 eV) are noticed for the 27 DPs. As a single
exception, a halide DP with a trivalent thallium cation exhibits metallic
characteristics. Further, an insight into the mechanism behind band
gap variation is correlated with different B/B′/X combinations
and understood from molecular orbital alignment analysis. Such a broad
band gap spectrum has the potential to provide the possibility of
integrating them in single- or multiple-junction solar cells or thermoelectric
applications. This article, on the whole, hopefully provides insights
into the potential of DPs for various applications befitting their
particular material properties.
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