Guo-Feng Fan^1,2, Jia-Jing Qian¹, Li-Ling Peng¹, Xin-Hang Jia¹, Ling-Han Zuo¹, Jia-Can Yan¹, Jiang-Yan Chen¹, Anantkumar J. Umbarkar³, Wei-Chiang Hong^4,*

CMES-Computer Modeling in Engineering & Sciences, Vol.145, No.3, pp. 3813-3837, 2025, DOI:10.32604/cmes.2025.073615 - 23 December 2025

Abstract Accurate prediction of perovskite photovoltaic materials’ optoelectronic properties is crucial for developing efficient and stable materials, advancing solar technology. To address poor interpretability, high computational complexity, and inaccurate predictions in relevant machine learning models, this paper proposes a novel methodology. The technical route of this paper mainly centers on the random forest-knowledge distillation-bidirectional gated recurrent unit with attention technology (namely RF-KD-BIGRUA), which is applied in perovskite photovoltaic materials. Primarily, it combines random forest to quantitatively assess feature importance, selecting variables with significant impacts on photoelectric conversion efficiency. Subsequently, statistical techniques analyze the weight distribution of More >

M. Abbas^a, M. Haseeb-u-Rehman^a, M. Sohail^b, G. H. Tariq^a,*

Chalcogenide Letters, Vol.22, No.7, pp. 561-577, 2025, DOI:10.15251/CL.2025.227.561

Abstract This work presents the fabrication of NiO thin films via versatile sol-gel spin coating method and investigation of annealing effects on their physical properties. After the deposition process, the NiO thin films underwent annealing process at different values of temperatures ranging from 200°C to 350°C for one hour duration. XRD patterns confirmed the polycrystalline nature, along the preferred orientations (110) and (101) planes. Nanoparticles in NiO thin films demonstrated an increase in crystallite size with rising annealing temperatures, reaching a maximum size of 49 nm at annealing temperature 300°C. FTIR patterns revealed Ni-O bands at… More >

Hao Tan^1,2, Zeai Huang^1,2,*, Runxian Gong², Junming Mei², Kejie Wu², Tianyu Yan², Daoquan Zhu², Zhibin Zhang², Ruiyang Zhang^1,2

Energy Engineering, Vol.122, No.11, pp. 4331-4347, 2025, DOI:10.32604/ee.2025.070226 - 27 October 2025

Abstract Under the driving goal of carbon neutrality, biogas reforming technology has garnered significant attention due to its ability to convert greenhouse gases (CH₄/CO₂) into syngas (H₂/CO). Conventional nickel-based catalysts suffer from issues such as carbon deposition, sintering and sulfur poisoning. Non-nickel-based perovskite materials, with their tunable crystal structure, dynamic oxygen vacancy characteristics, and excellent anti-coking/anti-sulfur performance, have emerged as a promising alternative. This review systematically summarizes the design for non-nickel-based perovskite materials, including optimizing lattice oxygen migration ability and active site stability by A/B site doping, defect engineering and heterojunction construction. The enhancing the conversion rate… More > Graphic Abstract

Xiaocui Li¹, Fu-Rong Chen^1,*, Yang Lu^2,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.33, No.1, pp. 1-1, 2025, DOI:10.32604/icces.2025.010503

Abstract Traditionally, it is relatively easy to process metal materials and polymers (plastics), while ceramic and inorganic semiconductor materials are hard to process, due to their intrinsic brittleness caused by directional covalent bonds or strong electrostatic interactions among ionic species. This brittleness can degrade semiconductor performance and lead to catastrophic failures, thereby limiting their application scenarios and service lifetime. Achieving room-temperature deformability in semiconductor materials without compromising their functionality has been a long-standing goal in materials science. Recently, room-temperature ductile semiconductors have emerged, with their deformability enhanced by factors such as size effects, fewer pre-existing micro-cracks,… More >

S. Y. Chen^a,*, W. Wang^b

Chalcogenide Letters, Vol.21, No.4, pp. 293-304, 2024, DOI:10.15251/CL.2024.214.293

Abstract In this paper, we have presented the structural, elastic, mechanical, and electronic properties of the transition metal chalcogenide perovskite SnZrS₃ under different pressures by using first-principles method. Our calculated lattice parameters at ambient pressure are in good agreement with the experimental and previous theoretical results. The elastic constants were evaluated numerically for orthorhombic SnZrS₃ using the strain-stress approach. Orthorhombic SnZrS₃ shows a strong anisotropic behavior of the elastic and structural properties. According to the calculations of the electronic properties, we find the states near the valence band top are derived from S 3p, Zr 4d, Sn 5p, More >

J. T. Jia^a,b, X. H. Yang^a,b,*, L. W. Wang^a,b

Chalcogenide Letters, Vol.21, No.7, pp. 543-556, 2024, DOI:10.15251/CL.2024.217.543

Abstract Chalcogenide perovskites are promising lead-free, stable absorber materials for solar cells. This work reports the synthesis of orthorhombic phase pure CaSnS₃ thin films by facile low temperature sulfurization of solution-processed CaSnO₃ oxide precursors. Structural characterization confirms complete anion exchange to produce crystalline CaSnS₃ films with vertically aligned rod-like grains. Optical studies show strong visible light absorption with direct bandgap of 1.72 eV, ideal for photovoltaics. Electrical measurements indicate p-type conductivity with hole concentration of 1.2×10¹⁷ cm^-3 and mobility around 8 cm2V-1s-1 at room temperature. First-principles DFT calculations corroborate the p-type electronic structure. Prototype CaSnS3 solar cells are fabricated More >

M. Ishfaq^a, A. Aziz^a, S. A. Aldaghfag^b, S. Noreen^c, M. Zahid^c, M. Yaseen^a,*

Chalcogenide Letters, Vol.21, No.8, pp. 615-629, 2024, DOI:10.15251/CL.2024.218.615

Abstract Herein, structural, optoelectronic, and thermoelectric characteristics of Ba₂CaTeO₆ and Ba₂CaWO₆ oxides double perovskite have been evaluated by first-principles calculations. Enthalpy of formation and tolerance factor are computed to ensure the respective structural and thermodynamical stability. Ba₂CaTeO₆ and Ba₂CaWO₆ have mBJ computed bandgaps of 5.87 eV and 4.20 eV, respectively. Furthermore, the optical parameters like dielectric constants (ԑ₁(ω) & ԑ₂(ω)) and other related parameters are computed. The thermoelectric (TE) parameters were examined using the BoltzTraP package. The ZT values of Ba₂Ca(Te/W)O₆ at 450 K are 0.76/0.79, respectively. The outcomes of the Ba₂CaTeO₆ and Ba₂CaWO₆ double perovskite show that these materials are More >

Bori Shi¹, Jinbo Wu^1,2,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.29, No.1, pp. 1-1, 2024, DOI:10.32604/icces.2024.010900

Abstract Photodetectors with long detection distances and fast responses are important media in constructing a non-contact human-machine interface for the human-machine interaction. All-inorganic perovskite have excellent optoelectronic performance with high moisture and oxygen resistance, making them one of the promising candidates for high-performance photodetectors, but a simple, low-cost and reliable fabrication technology is urgently needed. Here, a dual-function laser etching method is developed to complete both the lyophilic split-ring structure and electrode patterning. This novel split-ring structure can capture the perovskite precursor droplet efficiently and achieve the uniform and compact deposition of CsPbBr3 films. Furthermore, our… More >

M. L. Han^*, Y. Hu

Chalcogenide Letters, Vol.20, No.8, pp. 619-628, 2023, DOI:10.15251/CL.2023.208.619

Abstract Hydrostatic pressure is an effective tool that can give rise to novel crystal structures and physical properties. In this paper, we perform the first-principles calculation based on density-functional theory (DFT) to study the structural, electronic, elastic, and optical properties of chalcogenide perovskite SrZrS₃ under pressure. The results indicated that both the lattice constant and cell volume decrease with the increase of pressure, which are matched well with available previous values. The obtained elastic constants reveal the SrZrS₃ is mechanically stable between 0 and 15 GPa. Additionally, the main features of the valence and conduction bands have More >

K. W. Sun^a, Z. Liu^b,*, R. X. Wang^b, X. C. Ling^a, J. W. Sun^a

Chalcogenide Letters, Vol.20, No.8, pp. 563-571, 2023, DOI:10.15251/CL.2023.208.563

Abstract Ba_0.7Sr_0.3TiO₃:Sm³⁺ modified K_xNa(_1-x)NbO₃ ceramics with perovskite-type structure were synthesized via solid state sintering method. Sm³⁺ ions doping was designed for substituting both A and B sites in the ABO3 structure, Sm³⁺ doped Ba_0.7Sr_0.3TiO₃ (Ba_0.7Sr_0.3TiO₃:Sm³⁺ ) oxide precursor powders with the chemical formula of Ba_0.7Sr_0.3xSm_x(Ti_1-xSm_x)O₃ (x=0.005, 0.015, 0.025) were synthesized. Combined Ba_0.7Sr_0.3TiO₃:Sm³⁺ with K_0.5Na_0.5NbO₃, the perovskite-type solid solution composite ceramics were fabricated via solid phase sintering method. X-Ray diffraction was used for investigating the phase structure of the precursor powders and luminescent composite ceramics. The photoluminescence properties of the Sm³⁺ ions in the Ba_0.7Sr_0.3TiO₃-K_0.5Na_0.5NbO₃ composite ceramic materials were systematically investigated by exploring More >