相关论文: Enhanced Charge Transport in A-site Ordered Perovs…
Ag(I)-Bi(III)-based semiconductors have gained substantial attention as nontoxic, stable alternatives to lead-halide perovskites for optoelectronics, but are widely limited by carrier localization, which severely restricts diffusion…
CsSnI3 perovskite is a promising thin-film semiconductor with high intrinsic conductivity for various device applications (thermoelectric, photovoltaics, etc.). Stoichiometric CsSnI3 owns high-density of defects and structural imperfections…
Non-toxicity and stability make two-dimensional (2D) bismuth halide perovskites better alternatives to lead-based ones for optoelectronic applications and catalysis. In this work, we synthesize sub-micron size colloidal quasi-2D Cs3Bi2I9…
We present a comprehensive first-principles investigation of the electronic structure and excited-state carrier dynamics in the carbide antiperovskites Ca$_6$CSe$_4$ and Sr$_6$CSe$_4$. Using many-body perturbation theory ($G_0W_0$/BSE), we…
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…
The thermoelectric transport properties of CaMg2Bi2, EuMg2Bi2, and YbMg2Bi2 were characterized between 2 and 650K. As synthesized, the polycrystalline samples are found to have lower p-type carrier concentrations than single-crystalline…
To assess the potential optoelectronic applications of metal-halide perovskites, it is critical to have a detailed understanding of the nature, strength, and dynamics of the interactions between carriers and the polar lattices. Here, we…
First-principles calculations demonstrate an exceptional decoupling of charge and thermal transport along the \textit{a}-axis in CuBiSCl$_2$. The material achieves superior electron mobility (138 cm$^2$/V$\cdot$s at 300 K) through…
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing fine-tuning of structural, electronic, and optical…
Photogenerated carrier transport and recombination in metal halide perovskites are critical to device performance. Despite considerable efforts, sample quality issues and measurement techniques have limited the access to their intrinsic…
Rich functionalities of transition-metal oxides and their interfaces bear an enormous technological potential. Its realization in practical devices requires, however, a significant improvement of yet relatively low electron mobility in…
The high performance of hybrid perovskite based devices is attributed to its excellent bulk-transport properties. However, carrier dynamics, especially at the metal-perovskite interface, and its influence on device operation are not widely…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
The perovskite-inspired bismuth halide semiconductor Cs3Bi2Br9 is widely investigated as photoactive material for light-conversion applications. However, charge generation and separation are inherently limited by its modest sunlight…
The anisotropic electron transport in the (001) plane of sublimation-grown Cl$_{2}$-NDI (naphthalene diimide) single crystals is analysed over a temperature range between 175 K and 300 K. Upon cooling from room temperature to 175 K the…
Three-dimensional metal halide double perovskites such as Cs$_2$AgBiBr$_6$ exhibit pronounced excitonic effects due to their anisotropic electronic structure and chemical localization effects. Their two-dimensional derivatives, formed by…
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency. Recent advances in first-principles calculations of…
We report on a study of charge transport in EuTiO$_{3-\delta}$ single crystals with carrier density tuned across several orders of magnitude. Comparing this system with other quasi-cubic perovskites, in particular strontium titanate, we…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
Anisotropies in electronic transportations conventionally originate from the nature of low symmetries in crystal structures, and were not anticipated for perovskite oxides, the crystal asymmetricity of which is far below, e.g. van der Waals…