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Intrinsic Defect Limit to the Electrical Conductivity and a Two‐Step p‐Type Doping Strategy for Overcoming the Efficiency Bottleneck of Sb <sub/>2</sub> S <sub/>3</sub> ‐Based Solar Cells
摘要： The photovoltaic efficiency increase of Sb2S3-based solar cells has stagnated for five years since the highest efficiency 7.5% was achieved in 2014 [Adv. Funct. Mater. 24, 3587]. One important bottleneck is the high electrical resistivity of Sb2S3. Our first-principles calculations reveal that the high resistivity results from the compensation between the intrinsic donor VS and acceptors VSb, SbS, SSb which have comparably high concentration (low formation energy). The compensation also limits the improvement of conductivity through direct extrinsic doping. Further calculations of O dopants show that OS has a low formation energy, so the dominant intrinsic donor VS can be passivated by O and thus the p-type doping limit imposed by VS can be overcame. Meanwhile, other p-type limiting and recombination-center donor defects can be suppressed under the S-rich condition, which explains why the highest efficiency was achieved in O-doped Sb2S3 after sulfurization. Given the unexpected beneficial effects of O doping and sulfurization, a two-step doping strategy is proposed for overcoming the efficiency bottleneck: (i) use O to passivate the VS and S-rich condition to suppress other detrimental defects, making p-type doping feasible and minority carrier lifetime long; (ii) introduce other p-type dopants to increase hole carrier concentration.
关键词： first-principles,photovoltaic,O doping,Sb2S3 solar cell,point defect
更新于2025-09-12 10:27:22
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Solution processed Sb2S3 planar thin film solar cell of conversion efficiency 6.9% at open circuit voltage 0.7 V achieved via surface passivation by SbCl3 interface layer
摘要： Interfaces in Sb2S3 thin film solar cells strongly affect their open-circuit voltage (VOC) and power conversion efficiency (PCE). Finding an effective method of reducing the defects is a promising approach for increasing the VOC and PCE. Herein, the use of an inorganic salt SbCl3 is reported for post-treatment on Sb2S3 films for surface passivation. It is found that a thin SbCl3 layer could form on the Sb2S3 surface and produce higher-efficiency cells by reducing the defects and suppressing nonradiative recombination. Through density functional theory calculations, it is found that the passivation of the Sb2S3 surface by SbCl3 occurrs via the interactions of Sb and Cl in SbCl3 molecules with S and Sb in Sb2S3, respectively. As a result, incorporating the SbCl3 layer highly improves the VOC from 0.58 to 0.72 V; and an average PCE of 6.9–0.1% and a highest PCE of 7.1% is obtained with an area of 0.1 cm2. The achieved PCE is the highest value in the Sb2S3 planar solar cells. In addition, the incorporated SbCl3 layer also leads to a good stability of Sb2S3 devices, by which 90% of initial performance is maintained for 1080 h storage under ambient humidity (85–5% relative humidity) at room temperature.
关键词： high efficiency,high voltage,Sb2S3 solar cells,SbCl3,passivation
更新于2025-09-12 10:27:22
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Ab initio Calculations of Optoelectronic Properties of Antimony Sulfide nano-thin film for Solar Cell Applications
摘要： Antimony sulfide (Sb2S3) micro thin-film have been received great interest as an absorbing layer for solar cell technology. In this study, to explore its further potential, electronic and optical properties of Sb2S3 simulated nano-thin film are investigated by the first-principles approach. To do so, the highly accurate full-potential linearized augmented plane wave (FP-LAPW) method framed within density functional theory (DFT) as implemented in the WIEN2k package is employed. The films are simulated in the [001] direction using the supercell method with a vacuum along z-direction so that slab and periodic images can be treated independently. From our calculations, indirect band gap energy values of Sb2S3 for various slabs are found to be 0.568, 0.596 and 0.609 eV for 1, 2 and 4 slabs respectively. Moreover, optical properties comprising of real and imaginary parts of the complex dielectric function, absorption coefficient, refractive index are also investigated to understand the optical behavior of the obtained simulated Sb2S3 thin films. From the analysis of their optical properties, it is clearly seen that Sb2S3 thin films have good values for optical absorption parameters in the visible and ultraviolet wavelength range, showing the aptness of antimony sulphide thins films for versatile optoelectronic applications as a base material.
关键词： DFT,Solar cell,optical properties,Sb2S3,thin-film,LAPW
更新于2025-09-11 14:15:04
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Sequential deposition route to efficient Sb <sub/>2</sub> S <sub/>3</sub> solar cells
摘要： We report a facile two-step sequential deposition method to prepare Sb2S3 thin films, where antimony acetate and thiourea are utilized as antimony and sulfur sources, respectively. The sequential deposition of two precursor materials followed by swift annealing at mild temperature leads to high-quality Sb2S3 films. The detailed reaction mechanism is revealed on the basis of structural and compositional analyses. By optimizing the concentration of thiourea and annealing temperature, uniform and flat Sb2S3 thin films are obtained with either sulfur-deficiency or sulfur richness. Finally, a planar heterojunction solar cell based on the as-prepared Sb2S3 film delivers a high power conversion efficiency of 5.69%, which is a top value for planar heterojunction Sb2S3 solar cells fabricated by a solution approach. This research provides a convenient and low-cost approach for the deposition of Sb2S3 films for efficient solar cell applications.
关键词： antimony acetate,Sb2S3,sequential deposition,thiourea,solar cells
更新于2025-09-11 14:15:04
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Efficient Antimony‐Based Solar Cells by Enhanced Charge Transfer
摘要： The main mechanism of most solar cells is that the light produces photogenerated electrons and holes, which are transferred to the electron transport layer and the hole transport layer (HTL), respectively. Then, these holes and electrons are transported to the anode and cathode, respectively, to generate electric current. Thus, charge transfer is a crucial process to fabricate efficient solar cells. Here, a fast vapor process is developed to fabricate SbSI and SbSI-interlayered Sb2S3 solar cells by annealing an Sb2S3 film and SbI3 powder in an inert gas atmosphere. The charge transfer of the vapor-processed SbSI solar cells is increased by shortening the path length from SbSI to the HTL. This is achieved by an intimate contact between SbSI and the HTL, which is obtained by optimizing the morphology of SbSI, resulting in a record power conversion efficiency (PCE) of 3.62% in pure SbSI-based solar cells under standard illumination at 100 mW cm?2. In addition, the charge transfer of the SbSI-interlayered Sb2S3 solar cells is enhanced by increasing the external driving force, an energetically favorable driving force provided by the TiO2/Sb2S3/SbSI/HTM structure, and the best-performing SbSI-interlayered Sb2S3 solar cell exhibits a PCE of 6.08%.
关键词： interlayers,SbSI,solar cells,Sb2S3,metal chalcohalides
更新于2025-09-11 14:15:04
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Sb <sub/>2</sub> O <sub/>3</sub> /Sb <sub/>2</sub> S <sub/>3</sub> Heterojunction Composite Thin Film Photoanode Prepared via Chemical Bath Deposition and Post-Sulfidation
摘要： Novel visible-light-driven Sb2O3/Sb2S3 photoelectrodes were synthesized via chemical bath deposition and post-sul?dation. An enhanced photocurrent density of 0.35 mA/cm2 at 1.23 V vs. RHE under simulated sunlight was achieved, compared to 0.008 mA/cm2 at 1.23 V vs. RHE for pure Sb2O3. The great improvement in the photoelectrochemical (PEC) performance bene?ts from the enhanced light absorbance and charge transfer ef?ciency attributable to the combination of Sb2S3. The Sb2O3/Sb2S3 heterojunction strategy shows potential for visible-light-driven photoelectrochemical water splitting.
关键词： heterojunction,photoelectrochemical,Sb2O3/Sb2S3,visible-light-driven,water splitting
更新于2025-09-09 09:28:46