Emerging BaZrS₃ and Ba(Zr,Ti)S₃ Chalcogenide Perovskite Solar Cells: A Numerical Approach Toward Device Engineering and Unlocking Efficiency

Abstract

BaZrS3 chalcogenide perovskites have emerged as a promising absorber due to their exceptional properties. However, there are no experimental reports on the applicability of BaZrS3 in photovoltaics. Thus, theoretical knowledge of device structure engineering is essential for its successful fabrication. In this regard, we have proposed various BaZrS3 device configurations by altering 12 electron transport layers (ETLs) in combination with 13 hole transport layers (HTLs) using SCAPS-1D, wherein a total of 782 devices are simulated by tuning the thickness, carrier concentration, and defect density of BaZrS3, ETLs, and HTLs. Interestingly, the absorber’s thickness optimization enhanced the absorption in the device by 2.31 times, elevating the generation rate of charge carriers, while the increase in its carrier concentration boosted the built-in potential from 0.8 to 1.68 V, reducing the accumulation of charge carriers at the interfaces. Notably, on further optimization of ETL and HTL combinations, the best power conversion efficiency (PCE) of 28.08% is achieved for FTO/ZrS2/BaZrS3/SnS/Au, occurring due to the suppressed barrier height of 0.1 eV at the ZrS2/BaZrS3 interface and degenerate behavior of SnS, which increased charge carrier transportation and conductivity of the devices. Upon optimizing the work function, an ohmic contact is achieved for Pt, boosting the PCE to 28.17%. Finally, the impact of Ti alloying on BaZrS3 properties is examined on the champion FTO/ZrS2/BaZrS3/SnS/Pt device where the maximum PCE of 32.58% is obtained for Ba(Zr0.96,Ti0.04)S3 at a thickness of 700 nm due to extended absorption in the NIR region. Thus, this work opens doors to researchers for the experimental realization of high PCE in BaZrS3 devices.

Numerical simulation based performance enhancement approach for an inorganic BaZrS3/CuO heterojunction solar cell

“…Several ABX 3 chalcogenide perovskites with appropriate band gaps and absorption characteristics have been discovered for use in photovoltaics. Lately, researchers have been interested to the chalcogenide perovskite compound BaZrS 3 42 , 43 . This compound is recognised as a novel class of photovoltaic semiconductors, whose gap value influences panel efficiency.…”

Electronic Structure and Surface Chemistry of BaZrS3 Perovskite Powder and Sputtered Thin Film

“…Among all the combinations, BaZrS 3 has emerged as one of the most promising compounds in photovoltaic research due to its phase stability against air, moisture and high pressure, − abundance of constituent elements in the Earth’s crust and safety considerations . Numerical simulations of a solar cell device with BaZrS 3 in the form of FTO/ZrS 2 /BaZrS 3 /SnS/Aupredict an efficiency as high as 28.08% . At the current stage, the applicability of BaZrS 3 for photovoltaic technologies has been studied with photodetectors, which have shown stability over time but exhibit a high dark current, probably related to a high density of defects. , Furthermore, recently Dallas et al have processed a first operational solar cell device with a redox electrolyte, showing a mean efficiency of 0.11% and a mean fill factor of 61% …”