The engineering of semiconductor materials for the development of solar cells is of great importance today. Two topics are considered to be of critical importance for the efficiency of Grätzel-type solar cells, the efficiency of charge separation and the efficiency of charge carrier transfer. Thus, one research focus is the combination of semiconductor materials with the aim of reducing charge recombination, which occurs by spatial charge separation. From an experimental point of view, the combining of materials can be achieved by decorating a core with a shell of another material resulting in a core–shell system, which allows control of the desired photoelectronic properties. In this context, a computational simulation is mandatory for the atomistic understanding of possible semiconductor combinations and for the prediction of their properties. Considering the construction of ZnO/ZnX (X = S, Se or Te) interfaces, we seek to investigate the electronic influence of the shell (ZnX) on the core (ZnO) and, consequently, find out which of the interfaces would present the appropriate properties for (Grätzel-type) solar cell applications. To perform this study, we have employed density functional theory (DFT) calculations, considering the Perdew–Burke–Ernzerhof (PBE) functional. However, it is well-known that plain DFT fails to describe strong electronic correlated materials where, in general, an underestimation of the band gap is obtained. Thus, to obtain the correct description of the electronic properties, a Hubbard correction was employed, i.e. PBE+U calculations. The PBE+U methodology provided the correct electronic structure properties for bulk ZnO in good agreement with experimental values (99.4%). The ZnO/ZnX interfaces were built and were composed of six ZnO layers and two ZnX layers, which represents the decoration process. The core–shell band gap was 2.2 eV for ZnO/ZnS, ∼1.71 eV for ZnO/ZnSe and ∼0.95 eV for ZnO/ZnTe, which also exhibited a type-II band alignment. Bader charge analysis showed an accumulation of charges in the 6th layer of ZnO for the three ZnO/ZnX interfaces. On the basis of these results, we have proposed that ZnO/ZnS and ZnO/ZnSe core–shell structures can be applied as good candidates (with better efficiency) for photovoltaic devices.

Arsenic (III) exposure, often from contaminated water, can have severe health repercussions. Chronic exposure to this toxic compound is linked to increased risks of various health issues. Various technologies exist for arsenic (III) removal from contaminated water sources. This work synthesized ZnO-CuO nanocomposites through ultrasound-assisted coprecipitation, generating abundant hydroxylated sites via the deposition of ZnO nanoparticles onto CuO sheets for enhanced arsenic (III) adsorption. Structural characterization verified the formation of phase-pure heterostructures with emergent properties. Batch studies demonstrated exceptional 85.63% As(III) removal at pH 5, where binding with prevalent neutral H₃AsO₃ occurred through inner-sphere complexation with protonated groups. However, competing anions decreased removal through site blocking. Favorable pseudo-second order chemisorption kinetics and the 64.77 mg/g maximum Langmuir capacity revealed rapid multilayer uptake, enabled by intrinsic synergies upon nanoscale mixing of Zn/Cu oxides. The straightforward, energy-efficient ultrasonic production route makes this material promising for real-world water treatment integration.

This study utilizes density functional theory (DFT) and the Boltzmann transport equation (BTE) to investigate the structural, electronic, and thermoelectric properties of germanium sulfide (GeS) and germanium selenide (GeSe) monolayers, along with their van der Waals (vdW) heterostructures. We analyzed XX-stacked and XY-stacked configurations, where the XX configuration features direct atomic stacking, while the XY configuration exhibits staggered stacking. Our first-principles calculations indicate that the formation of GeS/GeSe heterostructures results in a reduction of bandgaps compared to their bulk and monolayer counterparts, yielding bandgap values of 0.91 eV for the XX configuration and 0.84 eV for the XY configuration. Stability assessments reveal that the XY configuration is more stable, demonstrating a lattice thermal conductivity of 15.21 W/mK compared to 17.95 W/mK for the XX configuration T 300 K. The thermoelectric properties were systematically evaluated across a temperature range of 300–800 K, revealing high Seebeck coefficients of 1.51 mV/K for the XX heterostructure and 1.39 mV/K for the XY heterostructure. reflecting their excellent charge transport capabilities. Notably, the figure of merit (ZT) at 800 K was calculated to be 0.90 for the XX configuration and 1.01 for the XY configuration, underscoring the superior thermoelectric performance of the XY heterostructure. These findings contribute to a comprehensive understanding of 2D GeS/GeSe heterostructures for thermoelectric applications and provide a solid foundation for future research and technological advancements in this domain.

The quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional thermoelectric parameters. In this work, we comprehensively investigate the structural, electronic, transport, phonon, and thermoelectric properties of novel Janus $$\gamma $$γ -Pb $$_2$$2 XY (X=S, Se; Y=Se, Te; X $$\ne $$≠ Y) monolayers using density functional theory combined with the Boltzmann transport equation. Our findings unveil the energetic, dynamic, thermal, and mechanical stability of these monolayers, along with their remarkable thermoelectric performance. Remarkably, the p-type $$\gamma $$γ -Pb $$_2$$2 SeTe monolayer exhibits an outstanding figure of merit (ZT) of 6.88 at 800 K, attributed to its intrinsically low lattice thermal conductivity of 0.162 Wm $$^{-1}$$- 1 K $$^{-1}$$- 1 arising from strong phonon scattering, low group velocity, low phonon relaxation time, and a high Grüneisen parameter. Furthermore, these monolayers demonstrate high Seebeck coefficients and electrical conductivities, making them promising for efficient charge transport and thermoelectric energy conversion. Our results highlight the immense potential of Janus $$\gamma $$γ -Pb $$_2$$2 XY monolayers as promising candidates for high-temperature thermoelectric applications and open up exciting avenues for further exploration of these novel two-dimensional materials in energy-related technologies.