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We revise the electronic and optical properties of ZnS on the basis of first principles simulations, in view of novel routes for optoelectronic and photonic devices, such as transparent conductors and plasmonic applications. In particular, we consider doping effects, as induced by Al and Cu. It is shown that doping ZnS with Al imparts a n-character and allows for a plasmonic activity in the mid-IR that can be exploited for IR metamaterials, while Cu doping induces a spin dependent p-type character to the ZnS host, opening the way to the engineering of transparent p-n junctions, p-type transparent conductive materials and spintronic applications. The possibility of promoting the wurtzite lattice, presenting a different symmetry with respect to the most stable and common zincblende structure, is explored. Homo- and heterojunctions to twin ZnO are discussed as a possible route to transparent metamaterial devices for communications and energy.

Many-body perturbation theory methods, such as the G 0 W 0 approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional (2D) semiconductors is known to require a very dense BZ sampling, due to the sharp q -dependence of the dielectric matrix in the long-wavelength limit ( q  → 0). In this work, we show how the convergence of the QP corrections of 2D semiconductors with respect to the BZ sampling can be drastically improved, by combining a Monte Carlo integration with an interpolation scheme able to represent the screened potential between the calculated grid points. The method has been validated by computing the band gap of three different prototype monolayer materials: a transition metal dichalcogenide (MoS 2 ), a wide band gap insulator (hBN) and an anisotropic semiconductor (phosphorene). The proposed scheme shows that the convergence of the gap for these three materials up to 50meV is achieved by using k -point grids comparable to those needed by DFT calculations, while keeping the grid uniform.

Recent advances in nanotechnology, including the development of nanoparticles, thin films, and superlattices, have revitalized research in thermoelectricity by enabling independent control of thermal and electrical transport, overcoming longstanding efficiency limitations and expanding opportunities for sustainable energy generation and miniaturized device applications. Tin dioxide (SnO2) has recently attracted increasing attention as a thermoelectric material owing to its properties, such as high-temperature chemical and structural stability, non-toxicity, and the abundance of constituent elements. Current research efforts have been directed toward enhancing its thermoelectric performance through strategies such as elemental doping, nanostructuring, strain engineering, and the development of composite systems. In this study, we investigate the effects of Mg substitutional doping on the thermoelectric characteristics of SnO2. We synthesize undoped and Mg-doped SnO2 nanoparticles (0.05%, 0.10%, and 0.15%) using a straightforward hydrothermal technique. The investigation of the undoped and doped materials revealed that SnO2 possesses a tetragonal rutile-type structure, as determined through structural and morphological examination. The crystalline size of all of the samples decreases as the Mg doping concentration is increased. Hall measurement and Seebeck coefficient measurements have been employed for assessing the thermoelectric characteristics. As the Mg content increased, both the Seebeck coefficient and electrical conductivity value increased from −20 μV/K to −91 μV/K and 29.8 S/cm to 112.6 S/cm, confirming the presence of semiconductor behavior. The 0.15% Mg-doped sample demonstrates the highest power factor when evaluated at a temperature of 150 K, yielding a value of 9.4 × 10−5 WK−2m−1.

Recent advances in nanotechnology, including the development of nanoparticles, thin films, and superlattices, have revitalized research in thermoelectricity by enabling independent control of thermal and electrical transport, overcoming longstanding efficiency limitations and expanding opportunities for sustainable energy generation and miniaturized device applications. Tin dioxide (SnO[sub.2]) has recently attracted increasing attention as a thermoelectric material owing to its properties, such as high-temperature chemical and structural stability, non-toxicity, and the abundance of constituent elements. Current research efforts have been directed toward enhancing its thermoelectric performance through strategies such as elemental doping, nanostructuring, strain engineering, and the development of composite systems. In this study, we investigate the effects of Mg substitutional doping on the thermoelectric characteristics of SnO[sub.2]. We synthesize undoped and Mg-doped SnO[sub.2] nanoparticles (0.05%, 0.10%, and 0.15%) using a straightforward hydrothermal technique. The investigation of the undoped and doped materials revealed that SnO[sub.2] possesses a tetragonal rutile-type structure, as determined through structural and morphological examination. The crystalline size of all of the samples decreases as the Mg doping concentration is increased. Hall measurement and Seebeck coefficient measurements have been employed for assessing the thermoelectric characteristics. As the Mg content increased, both the Seebeck coefficient and electrical conductivity value increased from −20 μV/K to −91 μV/K and 29.8 S/cm to 112.6 S/cm, confirming the presence of semiconductor behavior. The 0.15% Mg-doped sample demonstrates the highest power factor when evaluated at a temperature of 150 K, yielding a value of 9.4 ×10[sup.−5] WK[sup.−2]m[sup.−1].

Recent advances in nanotechnology, including the development of nanoparticles, thin films, and superlattices, have revitalized research in thermoelectricity by enabling independent control of thermal and electrical transport, overcoming longstanding efficiency limitations and expanding opportunities for sustainable energy generation and miniaturized device applications. Tin dioxide (SnO ) has recently attracted increasing attention as a thermoelectric material owing to its properties, such as high-temperature chemical and structural stability, non-toxicity, and the abundance of constituent elements. Current research efforts have been directed toward enhancing its thermoelectric performance through strategies such as elemental doping, nanostructuring, strain engineering, and the development of composite systems. In this study, we investigate the effects of Mg substitutional doping on the thermoelectric characteristics of SnO . We synthesize undoped and Mg-doped SnO nanoparticles (0.05%, 0.10%, and 0.15%) using a straightforward hydrothermal technique. The investigation of the undoped and doped materials revealed that SnO possesses a tetragonal rutile-type structure, as determined through structural and morphological examination. The crystalline size of all of the samples decreases as the Mg doping concentration is increased. Hall measurement and Seebeck coefficient measurements have been employed for assessing the thermoelectric characteristics. As the Mg content increased, both the Seebeck coefficient and electrical conductivity value increased from -20 μV/K to -91 μV/K and 29.8 S/cm to 112.6 S/cm, confirming the presence of semiconductor behavior. The 0.15% Mg-doped sample demonstrates the highest power factor when evaluated at a temperature of 150 K, yielding a value of 9.4 × 10-5 WK m .

We study a few Fermi atoms interacting through attractive contact forces in a one-dimensional trap by means of numerical exact diagonalization. From the combined analysis of energies and wave functions of correlated ground and excited states we find evidence of BCS-like pairing even for very few atoms. For moderate interaction strength, we reproduce the even-odd oscillation of the separation energy observed in [G. Zuern, A. N. Wenz, S. Murmann, A. Bergschneider, T. Lompe, and S. Jochim, Phys. Rev. Lett. 111, 175302 (2013)]. For strong interatomic attraction the arrangement of dimers in the trap differs from the homogeneous case as a consequence of Pauli blockade in real space.

Despite its success in the study of spectroscopic properties, the \\(GW\\) method presents specific methodological challenges when applied to systems with metallic screening. Here, we present an efficient and fully ab-initio implementation for the calculation of the screened potential, specifically designed for 3D and 2D metals. It combines a Monte Carlo integration with an appropriate interpolation of the screened potential between the calculated grid points (W-av), complemented with an extrapolation to the long-wavelength limit, able to seamlessly account for the so-called intraband term. This method greatly accelerates the convergence of GW calculations for metals while improving their accuracy, due to the correct description of the intraband transitions in the long wavelength limit, as shown here for 3D metals and doped monolayers, such as MoS\\(_2\\) and graphene. The use of W-av results in an excellent agreement with ARPES measurements for monolayer doped MoS\\(_2\\). Furthermore, for graphene we show that more robust results are found with the use of higher-order Lorentzians in the description of the self-energy, together with the solution of the QP equation beyond the linearized approximation.

We provide an accurate calculation of the energy spectrum of three atoms interacting through a contact force in a one-dimensional harmonic trap, considering both spinful fermions and spinless bosons. We use fermionic energies as a benchmark for exact-diagonalization technique (also known as full configuration interaction), which is found to slowly converge in the case of strong interatomic attraction.

Many-body perturbation theory methods, such as the \\(G_0W_0\\) approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional (2D) semiconductors is known to require a very dense BZ sampling, due to the sharp \\(q\\)-dependence of the dielectric matrix in the long-wavelength limit (\\(q 0\\)). In this work, we show how the convergence of the QP corrections of 2D semiconductors with respect to the BZ sampling can be drastically improved, by combining a Monte Carlo integration with an interpolation scheme able to represent the screened potential between the calculated grid points. The method has been validated by computing the band gap of three different prototype monolayer materials: a transition metal dichalcogenide (MoS\\(_2\\)), a wide band gap insulator (hBN) and an anisotropic semiconductor (phosphorene). The proposed scheme shows that the convergence of the gap for these three materials up to 50meV is achieved by using \\(\\)-point grids comparable to those needed by DFT calculations, while keeping the grid uniform.

Transparent Conductors (TCs) exhibit optical transparency and electron conductivity, and are essential for many opto-electronic and photo-voltaic devices. The most common TCs are electron-doped oxides, which have few limitations when transition metals are used as dopants. Non-oxides TCs have the potential of extending the class of materials to the magnetic realm, bypass technological bottlenecks, and bring TCs to the field of spintronics. Here we propose new functional materials that combine transparency and conductivity with magnetic spin polarization that can be used for spintronic applications, such as spin filters. By using high-throughput first-principles techniques, we identified a large number of potential TCs, including non-oxides materials. Our results indicate that proper doping with transition metals introduces a finite magnetization that can provide spin filtering up to 90% in the electrical conductivity, still maintaining a transparency greater than 90%.