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This article presents in-depth information on the structural and optoelectronic properties of MgLiX3 (X = Cl, Br, and I) perovskites, and it suggests that MgLiX3 perovskites are promising materials for use in a variety of optoelectronic gadgets. The structural and optoelectronic properties of the compounds are determined utilizing first-principles calculations, with the density functional theory applied through the WIEN2k code. The structural stability was verified by computing the formation energy and binding energy. This study investigated the behavior of electronic conductivity and determined the bandgap values by employing TB-mBJ, which are 3.354 eV (MgLiCl3), 1.728 eV (MgLiBr3), and 0.067 eV (MgLiI3). Furthermore, optical properties such as absorption coefficient, reflectivity, conductivity, loss function, dielectric function, refractive index, and extinction coefficient were calculated and analyzed. In the visible range, MgLiBr3 and MgLiI3 exhibit their primary highest peaks of the absorption coefficient, which are 8.8 × 104 cm−1 for MgLiBr3 and 7.7 × 104 cm−1 for MgLiI3. On the other hand, MgLiCl3 demonstrates its initial highest peaks in the UV range, that is, 9 × 104 cm−1. The findings indicate that among the compounds studied, MgLiBr3 shows promise as a candidate for manufacturing solar cell devices based on the SQ limit, bandgap for typical perovskites (within 0.8–2.2 eV), and absorption in the visible range. MgLiCl3 is suitable for manufacturing several optoelectronic devices, such as laser diodes (LDs) and UV sensors due to having a high absorption coefficient in the ultraviolet region. With its low energy bandgap and high absorption coefficient in the IR to VR regions, MgLiI3 is well-suited for manufacturing photodetectors, LEDs, and other optoelectronic devices.

This article represents a research study about the effect of compression temperature on the performance of Zinc Oxide (ZnO)-based dye-sensitized solar cell (DSSC). To find the optimum compression temperature, the electrodeposited photoanodes are subjected to compression at 60 MP with various compression temperatures ranging from room temperature to 80 °C. The performance analysis involved the analysis of Electrochemical Impedance Spectroscopy (EIS) and photocurrent-voltage (I-V) data under dark and illuminated conditions. The EIS data are examined to gain insights into the electron transport mechanism and validate the cell's performance under optimum compression temperature. The findings of this study demonstrate that cells prepared at 60 MP with a compression temperature of 70 °C show the most favorable photovoltaic performance compared to cells prepared at other compression temperatures. Thickness measurement confirms that increasing the compression temperature ensures a compact layer of photoelectrode. A compression temperature greater than 70 °C causes several defects on the photoelectrode surface, as confirmed by the Scanning Electron Microscopy Image. EIS and I-V data confirm that the cell prepared at 60 MP and 70 °C heating gives comparatively lower series resistance and higher shunt resistance. Though the series and shunt resistance exhibited different values under dark and illumination conditions, their trends remained consistent. Under this optimized compression temperature the cells achieved a maximum efficiency (η) of 2.78%, accompanied by an open circuit voltage (Voc) of 0.58 V, a photocurrent density (Jsc) of 8.87 mA/cm2, and a fill factor of 0.54.

This study uses density functional theory to investigate the structural, mechanical, electronic, optical, and thermodynamic properties of tetragonal LaRhGe3, LaIrGe3, and LaPdGe3 compounds. The investigated lattice parameter showed similar results to the experimental data, justifying the accuracy of our calculations. The negative values of formation enthalpy confirmed the thermodynamic stability of LaTGe3 (T = Rh, Ir, or Pd). The mechanical stability of these compounds was also verified by their single independent elastic constants. Poisson’s and Pugh’s ratios revealed that all the compounds have a ductile nature. The metallic nature of these phases was found from their band structure calculations. The study of Mulliken bond populations and charge density maps ensured the existence of a mixed character of ionic, covalent, and metallic nature in LaRhGe3, LaIrGe3, and LaPdGe3 compounds. Detailed investigation was also performed on optical properties, and the dielectric function, absorption, and conductivity again ensured the metallic feature of all these phases. The calculated optical functions suggested their potential application in quantum-dot light emitting diodes, organic light emitting diodes, solar cells, waveguides, and solar heating reduction. Moreover, the very low values of minimum thermal conductivity and the Debye temperature are indicative of their suitability for thermal barrier coating materials.

Perovskite halides are the most promising current candidates for the construction of solar cells and other photovoltaic devices. This is the first theoretical approach to explore the effects of Mn-doping on the optoelectronic performance of the lead-free halide CsGeBr3 and the lead-bearing halide CsPbBr3. We have performed the first-principles calculations to investigate the structural, mechanical, electronic, and optical properties of pure and Mn-doped CsGeBr3 and CsPbBr3 perovskite halides in detail. The lattice constants of Mn-doped halides were slightly reduced compared to their pure phases, which is common in materials after doping. The structural stability of both undoped and doped halides was confirmed by their formation enthalpy. Analysis of the mechanical properties revealed the mechanical stability of both undoped and Mn-doped CsGeBr3 and CsPbBr3. The lower values of the bulk modulus suggested potential optoelectronic applications for the halides being studied. Remarkably, the partial substitution of Ge with Mn narrows the bandgap of both Pb-free and Pb halides, enhancing the electron transfer from the valence band to the conduction band, which increased the absorption and conductivity, essential for superior optoelectronic device applications. The combined analysis of mechanical, electronic, and optical properties indicated that the Mn-doped halides, CsGeBr3 and CsPbBr3, are more suitable for the solar cells and optoelectronic applications than undoped CsGeBr3 and CsPbBr3.

This article presents in-depth information on the structural and optoelectronic properties of MgLiX3 (X = Cl, Br, and I) perovskites, and it suggests that MgLiX3 perovskites are promising materials for use in a variety of optoelectronic gadgets. The structural and optoelectronic properties of the compounds are determined utilizing first-principles calculations, with the density functional theory applied through the WIEN2k code. The structural stability was verified by computing the formation energy and binding energy. This study investigated the behavior of electronic conductivity and determined the bandgap values by employing TB-mBJ, which are 3.354 eV (MgLiCl3), 1.728 eV (MgLiBr3), and 0.067 eV (MgLiI3). Furthermore, optical properties such as absorption coefficient, reflectivity, conductivity, loss function, dielectric function, refractive index, and extinction coefficient were calculated and analyzed. In the visible range, MgLiBr3 and MgLiI3 exhibit their primary highest peaks of the absorption coefficient, which are 8.8 × 104 cm−1 for MgLiBr3 and 7.7 × 104 cm−1 for MgLiI3. On the other hand, MgLiCl3 demonstrates its initial highest peaks in the UV range, that is, 9 × 104 cm−1. The findings indicate that among the compounds studied, MgLiBr3 shows promise as a candidate for manufacturing solar cell devices based on the SQ limit, bandgap for typical perovskites (within 0.8–2.2 eV), and absorption in the visible range. MgLiCl3 is suitable for manufacturing several optoelectronic devices, such as laser diodes (LDs) and UV sensors due to having a high absorption coefficient in the ultraviolet region. With its low energy bandgap and high absorption coefficient in the IR to VR regions, MgLiI3 is well-suited for manufacturing photodetectors, LEDs, and other optoelectronic devices. [ABSTRACT FROM AUTHOR]

This article represents a research study about the effect of compression temperature on the performance of Zinc Oxide (ZnO)-based dye-sensitized solar cell (DSSC). To find the optimum compression temperature, the electrodeposited photoanodes are subjected to compression at 60 MP with various compression temperatures ranging from room temperature to 80 °C. The performance analysis involved the analysis of Electrochemical Impedance Spectroscopy (EIS) and photocurrent-voltage (I-V) data under dark and illuminated conditions. The EIS data are examined to gain insights into the electron transport mechanism and validate the cell's performance under optimum compression temperature. The findings of this study demonstrate that cells prepared at 60 MP with a compression temperature of 70 °C show the most favorable photovoltaic performance compared to cells prepared at other compression temperatures. Thickness measurement confirms that increasing the compression temperature ensures a compact layer of photoelectrode. A compression temperature greater than 70 °C causes several defects on the photoelectrode surface, as confirmed by the Scanning Electron Microscopy Image. EIS and I-V data confirm that the cell prepared at 60 MP and 70 °C heating gives comparatively lower series resistance and higher shunt resistance. Though the series and shunt resistance exhibited different values under dark and illumination conditions, their trends remained consistent. Under this optimized compression temperature the cells achieved a maximum efficiency (η) of 2.78%, accompanied by an open circuit voltage (Voc) of 0.58 V, a photocurrent density (Jsc) of 8.87 mA/cm2, and a fill factor of 0.54. [ABSTRACT FROM AUTHOR]

This study uses density functional theory to investigate the structural, mechanical, electronic, optical, and thermodynamic properties of tetragonal LaRhGe3, LaIrGe3, and LaPdGe3 compounds. The investigated lattice parameter showed similar results to the experimental data, justifying the accuracy of our calculations. The negative values of formation enthalpy confirmed the thermodynamic stability of LaTGe3 (T = Rh, Ir, or Pd). The mechanical stability of these compounds was also verified by their single independent elastic constants. Poisson's and Pugh's ratios revealed that all the compounds have a ductile nature. The metallic nature of these phases was found from their band structure calculations. The study of Mulliken bond populations and charge density maps ensured the existence of a mixed character of ionic, covalent, and metallic nature in LaRhGe3, LaIrGe3, and LaPdGe3 compounds. Detailed investigation was also performed on optical properties, and the dielectric function, absorption, and conductivity again ensured the metallic feature of all these phases. The calculated optical functions suggested their potential application in quantum-dot light emitting diodes, organic light emitting diodes, solar cells, waveguides, and solar heating reduction. Moreover, the very low values of minimum thermal conductivity and the Debye temperature are indicative of their suitability for thermal barrier coating materials. [ABSTRACT FROM AUTHOR]

Perovskite halides are the most promising current candidates for the construction of solar cells and other photovoltaic devices. This is the first theoretical approach to explore the effects of Mn-doping on the optoelectronic performance of the lead-free halide CsGeBr3 and the lead-bearing halide CsPbBr3. We have performed the first-principles calculations to investigate the structural, mechanical, electronic, and optical properties of pure and Mn-doped CsGeBr3 and CsPbBr3 perovskite halides in detail. The lattice constants of Mn-doped halides were slightly reduced compared to their pure phases, which is common in materials after doping. The structural stability of both undoped and doped halides was confirmed by their formation enthalpy. Analysis of the mechanical properties revealed the mechanical stability of both undoped and Mn-doped CsGeBr3 and CsPbBr3. The lower values of the bulk modulus suggested potential optoelectronic applications for the halides being studied. Remarkably, the partial substitution of Ge with Mn narrows the bandgap of both Pb-free and Pb halides, enhancing the electron transfer from the valence band to the conduction band, which increased the absorption and conductivity, essential for superior optoelectronic device applications. The combined analysis of mechanical, electronic, and optical properties indicated that the Mn-doped halides, CsGeBr3 and CsPbBr3, are more suitable for the solar cells and optoelectronic applications than undoped CsGeBr3 and CsPbBr3. [ABSTRACT FROM AUTHOR]