Nonradiative Recombination Research Articles

Comparative analysis of microstructure, electrical and optical performance in sidewall etching process for GaN-based green micro-LED

Micro-LEDs show the size-dependent external quantum efficiency (EQE) reduction problem, mainly owing to increased non-radiative recombination loss at the sidewall for smaller chip size. In this work, the evolution of microstructure, surface potential and optical performance of the green micro-LED sidewall was investigated comparatively after inductively coupled plasma (ICP) and tetramethylammonium hydroxide (TMAH) etching through transmission electron microscopy (TEM), Kelvin probe force microscope (KPFM), cathodoluminescence (CL) and time-resolved photoluminescence (TRPL). As confirmed by TEM and geometric phase analysis (GPA), ICP etching causes sidewalls to form atomically rough semi-polar surfaces and increases 25% compressive strain at the sidewall compared to the inside. TMAH solution introduces new sidewall defects due to excessive etching of three atomic layers of InGaN. Holes accumulate at the surface because of build-in electric field as showed by KPFM. The sidewall defects lead to a decrease in carrier lifetime resulting in uneven luminescence of micro-LED mesa. TMAH treatment removes the damaged layer and reduces the non-radiative recombination rate. ICP causes damage to the nanoscale structure, however the influence of sidewall defects on the carrier behavior is in the micron range due to unavoidable surface dangling bonds and surface lattice relaxation. A non-radiative recombination mechanism is proposed based on strain relaxation.

Understanding of Defect Passivation Effect on Wide Band Gap p-i-n Perovskite Solar Cell.

The wide band gap perovskite solar cells (PSCs) have attracted considerable attention for their great potential as top cells in high efficiency tandem cell application. However, the photovoltaic performance and stability of PSCs are constrained by nonradiative recombination, primarily stemming from defects within the bulk and at the interface of charge transport layer/perovskite and phase segregation. In this study, we systematically investigated the effects of 2-thiopheneethylammonium chloride (TEACl) on a wide band gap (∼1.67 eV) Cs0.15FA0.65MA0.20Pb(I0.8Br0.2)3 (CsFAMA) perovskite solar cell. TEACl was employed as a passivation layer between the perovskite and electron transport layer (ETL). With TEACl treatment, charged defects responsible for sub-band absorption and electrostatic potential fluctuation were effectively suppressed by the passivation of bulk defects. The incorporation of TEACl, which led to the formation of a TEA2PbX4/Perovskite (2D/3D) heterojunction, facilitated better band alignment and effective passivation of interface defects at the ETL/CsFAMA. Owing to these beneficial effects, the TEACl passivated PSC achieved a photo conversion efficiency (PCE) of 19.70% and retained ∼85% of initial PCE over ∼1900 h, surpassing the performance of the untreated PSC, which exhibited a PCE of 16.69% and retained only ∼37% of its initial PCE.

Lead-free Cs2Ag1−xNaxIn1 − yBiyCl6 perovskite films with broad warm-yellow emission for lighting applications

Lead-free halide double perovskite Cs2AgInCl6 has been extensively studied in recent years due to the lead toxicity and poor stability of common lead halide perovskites. In this study, sodium (Na+) and bismuth (Bi3+) doped into Cs2AgInCl6 double perovskite, then Cs2Ag1−xNaxIn1 − yBiyCl6 films with broadband warm-yellow emissions were achieved by the blade coating method. Herein, Na and Bi content were changed as variables at a series of parameter optimization experiments, respectively. In the Cs2Ag1−xNaxIn1 − yBiyCl6 systems, Na+ broke the parity-forbidden transition of Cs2AgInCl6, and Bi3+ suppressed non-radiative recombination. The partial replacement of Ag+ with Na+ ions and doping with Bi3+ cations were crucial for increasing the intensity of the PL emission. The experimental results showed that the photoluminescence quantum yield of the Cs2Ag0.4Na0.6In0.8Bi0.2Cl6 film was 66.38%, which was the highest data among all samples. It demonstrated remarkable stability under heat and ultraviolet conditions. After five thermal cycles, the PL intensity of the Cs2Ag0.4Na0.6In0.8Bi0.2Cl6 film is only reduced to approximately 5.7% of the initial value. After 720 h continuous ultraviolet irradiation, there occurred 31.9% emission decay of the film.

Luminescence efficiency and carrier dynamics for InGaAs/GaAs surface quantum dots in coupled heterostructures

InGaAs/GaAs surface quantum dot (SQD) heterostructures have long been viewed as having great potential for realizing environmental gas detection devices. The research has recently been steered into discovering ways to inject carriers into the available SQD energy states to facilitate readable devices. In the present research, carrier injection from buried QDs (BQDs) to SQDs was controlled by changing the interlayer coupling. Photoluminescence (PL) measurements show that, by increasing the stacking period of BQDs, the carrier collection efficiency and subsequently the luminescence intensity for SQDs can be effectively improved. A rate equation simulation of the carrier recombination process is used to quantitatively describe the luminescent quantum efficiency (IQE) for the SQDs, indicating an increase with additional BQD layers due to an increase in carrier injection. The PL spectra along with the rate equation simulations further indicated that for these SQD hybrid structures nonradiative recombination dominates, with Auger recombination becoming significant at high excitation intensities. These results may help to understand the carrier dynamics in coupled SQDs hybrid structures. In addition, they provide a path to manipulating the properties of InGaAs SQDs for the development of gas sensors.

Enhancing the Efficiency and Stability of Inverted Formamidinium-Cesium Lead-Triiodide Perovskite Solar Cells through Lewis Base Pretreatment of Buried Interfaces.

Mixed components of formamidinium(FA) and cesium (Cs)-based perovskite solar cells are the most hopeful for commercialization owing to their excellent operational and phase stabilities, especially for devices with inverted structure. The nonradiative recombination of carriers can be effectively suppressed through interface optimization, therefore, the performance of devices can be improved. Notably, the buried interface emerges as critical aspects such as charge transport, charge recombination kinetics, and morphology of perovskite films. This study focuses on a straightforward yet effective approach to overcome buried interface challenges between organic polymers (poly(-triarylamine) (PTAA) and FACs-based perovskite films. The PTAA substrate is pretreated with a Lewis base known as 2-butynoic acid (BA) with a C═O functional group. First, it can be an interfacial buffering layer, harmonizing stress mismatch between the perovskite and PTAA layers, consequently optimizing crystallization and improving perovskite film quality. Second, Pb2+ defect can be passivated at the buried interface of the perovskite film through binding with the C═O group of the BA molecule. This dual-function strategy leads to a substantial enhancement in both photoelectric conversion efficiency (PCE) and stability of devices. Finally, the PCE of the device-modified buried interface with BA reaches an impressive 23.33%. Furthermore, unencapsulated devices with BA treatment maintain approximately 94% of their initial efficiency after aging at maximum power point tracking for 1000 h.

Non-Fullerene Organic Electron Transport Materials toward Stable and Efficient Inverted Perovskite Photovoltaics.

Inverted perovskite solar cells (PSCs) attract continuing interest due to their low processing temperature, suppressed hysteresis, and compatibility with tandem cells. Considerable progress has been made with reported power conversion efficiency (PCE) surpassing 26%. Electron transport Materials (ETMs) play a critical role in achieving high-performance PSCs because they not only govern electron extraction and transport from the perovskite layer to the cathode, but also protect the perovskite from contact with ambient environment. On the other hand, the non-radiative recombination losses at the perovskite/ETM interface also limits the future development of PSCs. Compared with fullerene derivatives, non-fullerene n-type organic semiconductors feature advantages like molecular structure diversity, adjustable energy level, and easy modification. Herein, the non-fullerene ETM is systematically summarized based on the molecular functionalization strategy. Various types of molecular design approaches for producing non-fullerene ETM are presented, and the insight on relationship of chemical structure and device performance is discussed. Meantime, the future trend of non-fullerene ETM is analyzed. It is hoped that this review provides insightful perspective for the innovation of new non-fullerene ETMs toward more efficient and stable PSCs.

Synergistic defect passivation and strain compensation toward efficient and stable perovskite solar cells

Rational interface engineering is essential for minimizing interfacial nonradiative recombination losses and enhancing device performance. Herein, we report the use of bidentate diphenoxybenzene (DPOB) isomers as surface modifiers for perovskite films. The DPOB molecules, which contain two oxygen (O) atoms, chemically bond with undercoordinated Pb2+ on the surface of perovskite films, resulting in compression of the perovskite lattice. This chemical interaction, along with physical regulations, leads to the formation of high-quality perovskite films with compressive strain and fewer defects. This compressive strain-induced band bending promotes hole extraction and transport, while inhibiting charge recombination at the interfaces. Furthermore, the addition of DPOB will reduce the zero-dimensional (0D) Cs4PbBr6 phase and produce the two-dimensional (2D) CsPb2Br5 phase, which is also conducive to the improvement of device performance. Ultimately, the resulting perovskite films, which are strain-released and defect-passivated, exhibit exceptional device efficiency, reaching 10.87% for carbon-based CsPbBr3 device, 14.86% for carbon-based CsPbI2Br device, 22.02% for FA0.97Cs0.03PbI3 device, respectively. Moreover, the unencapsulated CsPbBr3 PSC exhibits excellent stability under persistent exposure to humidity (80%) and heat (80 °C) for over 50 days.

Modulating perovskite crystallization and band alignment using coplanar molecules for high-performance indoor photovoltaics

The proper bandgap and exceptional photostability enable CsPbI3 as a potential candidate for indoor photovoltaics (IPVs), but indoor power conversion efficiency (PCE) is impeded by serious nonradiative recombination stemming from challenges in incomplete DMAPbI3 conversion and lattice structure distortion. Here, the coplanar symmetric structure of hexyl sulfide (HS) is employed to functionalize the CsPbI3 layer for fabricating highly efficient IPVs. The hydrogen bond between HS and DMAI promotes the conversion of DMAPbI3 to CsPbI3, while the coplanar symmetric structure enhances crystalline order. Simultaneously, surface sulfidation during HS-induced growth results in the in situ formation of PbS, spontaneously creating a CsPbI3 N-P homojunction to enhance band alignment and carrier mobility. As a result, the CsPbI3&HS devices achieve an impressive indoor PCE of 39.90% (Pin: 334.6 μW cm−2, Pout: 133.5 μW cm−2) under LED@2968 K, 1062 lux, and maintain over 90% initial PCE for 800 h at ∼30% air ambient humidity.

Eliminating Hole Extraction Barrier in 1D/3D Perovskite Heterojunction for Efficient and Stable Carbon-Based CsPbI3 Solar Cells with a Record Efficiency.

Carbon-based perovskite solar cells (C-PSCs) have the advantages of low-cost and high-stability, but their photovoltaic performance is limited by severe defect-induced recombination and low hole extraction efficiency. 1D perovskite is proven to effectively passivate the defects on the perovskite surface, therefore reducing non-radiative recombination loss. However, the unsuitable energy level of most 1D perovskite renders an undesired downward band bending for 3D perovskite, resulting in a high hole extraction barrier and reduced hole extraction efficiency. Therefore, rational design and selection of 1D perovskites as the modifiers are essential in balancing defect passivation and hole extraction. In this work, based on simulation calculations, thiocholine iodide (TchI) is selected to prepare 1D perovskite with high work function and then constructs TchPbI3/CsPbI3 1D/3D perovskite heterojunction. Experimental results show that this strategy eliminates the hole extraction barrier at the perovskite/carbon interface, which improves the hole extraction efficiency of corresponding devices. Meanwhile, the strong interaction between the thiol group and Pb suppresses defect-induced recombination effectively and improves the stability of CsPbI3. The assembled C-PSCs exhibit a champion efficiency of 19.08% and a certified efficiency of 18.7%. To the best of the knowledge, this is a new efficiency record for inorganic C-PSCs.

High-entropy perovskite quantum dots of rare earth synergy with excellent luminescence stability via high-energy ball milling

The problem of low stability and high lead content limit the commercial development of halide perovskite. In this paper, the high-energy ball milling is used to rapidly and efficiently synthesize high-entropy Cs(Pb1/5Mn1/5Ni1/5Zn1/5Yb1/5)Cl3 quantum dots (QDs), the introduction of high-entropy and rare earth ions reduces lead content, increases mixing entropy, and synergistically enhances the photoluminescence (PL) intensity and stability of QDs with other ions. Because the increase of entropy enhances the stability, the QDs still have 70 % PL intensity after 60 days of placement. After the QDs are exposed to the ultraviolet lamp for 8 hours, the PL intensity maintains at 67.1 % due to the loss of ligand. Ionic bonds are easily broken in water, so after soaking in water for 8 hours, the PL intensity of the QDs keeps at 32 %. The thermal stability of QDs is maintained well because of physical and chemical stability of rare earth ions. Since ethanol dissolves the ligands on the surface of the QDs, the non-radiative recombination is enhanced, so the PL intensity of QDs remains at 59 % after soaking for 8 hours. This paper provides a new way that further enhances the stability and solves high lead content of all-inorganic perovskite materials.

Spectral features of pristine and irradiated white emitting InGaN LEDs with quantum wells

The emission spectra of InGaN/GaN white light emitting diodes (WLEDs) were measured. The main emission components were a LED blue line with λmax = 443 nm and a wide double band in the range of 500…650 nm of the secondary emission of AIT-YAG phosphor (Ce). The observed non-monotonic temperature dependence of the emission was attributed to the electric-field screening effect by mobile carriers as well as to thermal quenching due to the increased density of the phonon gas. The power conversion factor of phosphor emission increased in the temperature range of 200…290 K. The total energy losses for the Stokes shift were 82% and 77% for the first (blue) and the second band, respectively. The decrement of emission at high injection currents (over 20 mA) was attributed to ballistic transfer of carriers above the quantum wells and subsequent non-radiative recombination in the barrier layers. The existence of long-term relaxation processes in the white LEDs was assumed to be due to the accumulation of In atoms. Electron beam irradiation caused WLED efficiency degradation due to the introduction of deep traps in the quantum well region. The radiation resistance of the AIT-YAG phosphor was ~1.6 times higher than that of the InGaN part.

Alkyl Chains Tune Molecular Orientations to Enable Dual Passivation in Inverted Perovskite Solar Cells.

Nonradiative recombination losses occurring at the interface pose a significant obstacle to achieve high-efficiency perovskite solar cells (PSCs), particularly in inverted PSCs. Passivating surface defects using molecules with different functional groups represents one of the key strategies for enhancing PSCs efficiency. However, a lack of insight into the passivation orientation of molecules on the surface is a challenge for rational molecular design. In this study, aminothiol hydrochlorides with different alkyl chains but identical electron-donating (-SH) and electron-withdrawing (-NH3 +) groups were employed to investigate the interplay between molecular structure, orientation, and interaction on perovskite surface. The 2-Aminoethane-1-thiol hydrochloride with shorter alkyl chains exhibited a preference of parallel orientations, which facilitating stronger interactions with the surface defects through strong coordination and hydrogen bonding. The resultant perovskite films following defect passivation demonstrate reduced ion migration, inhibition of nonradiative recombination, and more n-type characteristics for efficient electron transfer. Consequently, an impressive power conversion efficiency of 25 % was achieved, maintaining 95 % of its initial efficiency after 500 hours of continuous maximum power point tracking.

Alkyl Chains Tune Molecular Orientations to Enable Dual Passivation in Inverted Perovskite Solar Cells

AbstractNonradiative recombination losses occurring at the interface pose a significant obstacle to achieve high‐efficiency perovskite solar cells (PSCs), particularly in inverted PSCs. Passivating surface defects using molecules with different functional groups represents one of the key strategies for enhancing PSCs efficiency. However, a lack of insight into the passivation orientation of molecules on the surface is a challenge for rational molecular design. In this study, aminothiol hydrochlorides with different alkyl chains but identical electron‐donating (−SH) and electron‐withdrawing (−NH3+) groups were employed to investigate the interplay between molecular structure, orientation, and interaction on perovskite surface. The 2‐Aminoethane‐1‐thiol hydrochloride with shorter alkyl chains exhibited a preference of parallel orientations, which facilitating stronger interactions with the surface defects through strong coordination and hydrogen bonding. The resultant perovskite films following defect passivation demonstrate reduced ion migration, inhibition of nonradiative recombination, and more n‐type characteristics for efficient electron transfer. Consequently, an impressive power conversion efficiency of 25 % was achieved, maintaining 95 % of its initial efficiency after 500 hours of continuous maximum power point tracking.

Moisture‐Induced High‐Quality Perovskite Film in Air for Efficient Solar Cells

The quality of perovskite light‐harvesting layer is known to be the most critical factor for the performance of perovskite solar cells (PSCs). Herein, a facile ambient air‐aging process (AAP, 20%–30% RH) is adopted to realize the fabrication of high‐quality Cs0.15FA0.75MA0.1PbI3 perovskite films, thereby upgrading device performance. We find that the perovskite crystallinity after AAP for 10 d is greatly intensified, with large grain size and preferred crystal orientation along (110) and (220) planes. Comparative studies on the Ag‐based devices employing the perovskite films upon exposing to different atmospheres, i.e., dry N2, dry O2, N2, and H2O (20%–30% RH) and ambient air (20%–30% RH), demonstrate that H2O molecules in air rather than O2 molecules induce an effective defect passivation that holds the multiple functions in enhancing the quality of perovskite film, inhibiting the nonradiative recombination, prolonging the carrier lifetime, and improving the energy level matching, etc. Moreover, the positive effect of H2O in ambient atmosphere on cell performance is irreversible and remains even if moisture escapes. Finally, the average power conversion efficiency (PCE) of device based on the AAP‐induced film is increased from 18.24 ± 1.49 to 21.34 ± 0.76, with the champion PCE up to 22.60%. Also, the device with AAP exhibits better moisture resistance capability. Herein, it offers a viable AAP‐induced route for the perovskite films with superb optoelectronic properties that can be subsequently extended to the design and construction of other photovoltaic devices for practical application.

Improved Molecular Packing of Self-Assembled Monolayer Charge Injectors for Perovskite Light-Emitting Diodes.

Self-assembled monolayers (SAMs) have shown great potential as hole injection materials for perovskite light-emitting diodes due to their low parasitic absorption and ability to adjust energy level alignment. However, the head and anchoring groups on SAM molecules with significant differences in polarity can lead to the formation of micelles in the commonly used alcoholic processing solvent, inhibiting the formation of an intact SAM. In this work, the introduction of methyl groups on carbazole in the phosphonic-acid-based SAM materials is found to facilitate energy level alignment and promote the formation of compact SAMs. The alternative molecular structure also enhances the solvent resistance of poly(9-vinylcarbazole), suppressing interfacial defect densities and nonradiative recombination processes in the emissive perovskites. PeLEDs based on the methyl-containing SAMs exhibit ∼30% enhancement in efficiency. These findings contribute to a better understanding of the design of SAM materials for PeLED applications.

Investigation of degradation dynamics of 265 nm LEDs assisted by EL measurements and numerical simulations

We studied four AlGaN-based 265 nm LEDs with increasing QW thickness (1.4, 3, 6 and 9 nm) during a constant current stress at 100 A cm−2. We focused our attention on the parasitic components of the emission spectra at low current levels and on the optical power recovery observed at high current levels. We associated every parasitic peak or band to a region in the device where they can be generated, also demonstrating if they are related to band-to-band emission or radiative emission through defects. At high current levels, we showed the simultaneous effect of the decrease in injection efficiency in the active region and the increase in non-radiative recombination, by fitting the EQE curves with a mathematical model. Moreover, we associated the optical power recovery with a generation of negative charge near the active region, which led to an increase in injection efficiency in the QW.

Application of biodegradable poly(lactide-co-glycolide) (PLGA) for efficient & stable perovskite solar cells

Since numerous defects can deteriorate the efficiency as well as long-term stability of perovskite solar cells (PSCs), it is important to control the defects for the industrialization of PSCs. Among various defects, interest is mainly focused on treating the uncoordinated Pb2+, which not only causes the lower performance of PSCs, but also is considered as a risk to the environment and human. Herein, we investigate a FDA (Food and Drug Administration) approved biodegradable poly(lactide-co-glycolide) (PLGA) as a polymer additive to passivate uncoordinated Pb2+. PLGA contains carbonyl groups (CO), which can strongly form a coordination bonding with Pb2+, resulting in the reduction of non-radiative charge recombination and improvement of charge carrier movement. Therefore, the power conversion efficiency (PCE) of air-processed PSCs enhances from 15.87 % to 17.09 %, especially the fill factor enhances from 77.19 % to 81.33 %. The PLGA passivated devices exhibit superior thermal stability maintaining 70 % of the initial PCE for ∼100 h in the air conditions without any encapsulation, moreover, in the test of Pb leakage from perovskite, restricted dissolving of Pb in water was confirmed as a result of immobilization of uncoordinated Pb2+ ion by PLGA.

Enhancing stability and efficiency in SnO2 based HTL-free, printable carbon-based perovskite solar cells for outdoor/indoor photovoltaics

Recent advancements in hole transport layer (HTL)-free, printable carbon-based perovskite solar cells (C-PSCs) have gained increased research interest. Notably, their scalability, cost-effectiveness, and improved stability make them particularly attractive among various perovskite solar cell configurations. In the current study, we explored the potential of un-encapsulated, HTL-free, C-PSCs in outdoor and indoor light conditions, employing different concentrations of tin oxide (SnO2) as the electron transport material. Among the investigated concentrations, 0.07 M SnO2 precursor yielded the highest power conversion efficiency (PCE), reaching 9.79% under standard 1 sun illumination and 10.40% at a lower intensity of 0.6 sun. The PSCs demonstrated a remarkable 22.37% efficiency under 1000 lx indoor CFL illumination, and attained 22.21% efficiency under LED illumination, marking the highest reported indoor photovoltaic performance for carbon-based, HTL-free PSCs. To elucidate the underlying charge-transfer process, we carried out intensity-dependent current−voltage (J-V) measurements to analyze non-radiative bulk recombination in the perovskite layer. Interfacial recombination was investigated using electrochemical impedance spectroscopy (EIS) and transient photovoltage decay measurements. Optical and electrical stimulation of C-PSCs were performed under both full sun and indoor illumination, providing insight into recombination and light absorption differences under these illuminations. Additionally, we also showcased the potential of simple, printable indoor light harvesters for self-powered applications by connecting two C-PSCs to create a self-powered temperature sensor.

Imidazole-Based Ionic Liquid Engineering for Perovskite Solar Cells with High Efficiency and Excellent Stability.

Despite the remarkable progress of perovskite solar cells (PSCs), the substantial inherent defects within perovskites restrict the achievement of higher efficiency and better long-term stability. Herein, we introduced a novel multifunctional imidazole analogue, namely, 1-benzyl-3-methylimidazolium bromide (BzMIMBr), into perovskite precursors to reduce bulk defects and inhibit ion migration in inverted PSCs. The electron-rich environment of -N- in the BzMIMBr structure, which is attributed to the electron-rich adjacent benzene ring-conjugated structure, effectively passivates the uncoordinated Pb2+ cations. Moreover, the interaction between the BzMIMBr additive and perovskite can effectively hinder the deprotonation of formamidinium iodide/methylammonium iodide (FAI/MAI), extending the crystallization time and improving the quality of the perovskite precursors and films. This interaction also effectively inhibits ion migration to subsequent deposited films, leading to a noteworthy decrease in trap states. Various characterization studies show that the BzMIMBr-doped films exhibit superior film morphology and surface uniformity and reduced nonradiative carrier recombination, consequently enhancing crystallinity by reducing bulk/surface defects. The PSCs fabricated on the BzMIMBr-doped perovskite thin film exhibit a power conversion efficiency of 23.37%, surpassing that of the pristine perovskite device (20.71%). Additionally, the added BzMIMBr substantially increased the hydrophobicity of perovskite, as unencapsulated devices still retained 93% of the initial efficiency after 1800 h of exposure to air (45% relative humidity).

Towards efficiency enhancement of earth abundant Cu2BaSn(S,Se)4 chalcogenide solar cell using In2S3 as efficient electron transport layer

Cu2BaSn(S,Se)4 (CBTSSe) solar cells, are an intriguing kind of photovoltaic devices with theoretical efficiency close to 31 %. Their promise in the field of renewable energy is highlighted by their sustainable structure, as well as their low density of defects. Even with these benefits, the record efficiency for CBTSSe solar cells is now only 5.2 %. In order to identify limitations in performance and clear the path for obtaining improved practical efficiency, this emphasizes the vital requirement for deep analysis. In this work, we investigate a new structure based on Cd free In2S3/CBTSSe heterojunction in which an Indium (III) sulfide as ETL layer, and CBTSSe as absorber layer take the place of the traditional CdS/ CBTSSe structure. For the first time, an analytical model that incorporates a variety of recombination mechanisms occurred in CBTSSe solar cell, such as Auger, Shockley-Read-Hall (SRH), interface recombination, tunneling-enhanced recombination, and non-radiative recombinations is proposed. In our approach the reverse saturation mechanism is taken into account in the suggested model as a metric to identify the main recombination mechanism. Significantly, there is a good agreement between the outcomes of our model and the experiment. It is shown that CBTSSe bulk recombination, In2S3/CBTSSe interface recombination and resistances are dominating. Besides, the developed model serves as fitness function for MOGA approach to locate the optimal parameters design combination that led to optimal efficiency. We demonstrate the ability to obtain an efficiency of up to 10.12 % by carefully tuning both the CBTSSe bulk material parameters and the In2S3/CBTSSe interface features. Our findings demonstrate that the optimized design using In2S3/CBTSSe heterojunction outperforms the baseline, reaching a high JSC of 20.57 mA/cm2, VOC of 0.88 V, and FF of 55.54 %, with appropriate band alignment at the In2S3/CBTSSe interface and optimized physical and geometrical parameters. The suggested approach paves the way for additional design optimization while also making it possible to identify the degradation factors that are responsible.