相关论文: Efficient Computation of Metal Halide Perovskites …
Many positive electrode materials in lithium ion batteries include transition metals which are difficult to describe by electronic structure methods like density functional theory (DFT) due to the presence of multiple oxidation states. A…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
Lead halide perovskites (LHPs) exhibit outstanding optoelectronic properties, making them highly promising for applications in various optoelectronics devices. However, rapid ion migration in LHPs not only undermines device stability but…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites (HaPs) and their devices. Even though DT lacked direct experimental evidence, it became a "fact" in the field. DT in…
Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials in recent years, significant progress has been made to meet…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
Tuning the thermal transport properties of hybrid halide perovskites is critical for their applications in optoelectronics, thermoelectrics, and photovoltaics. Here, we demonstrate an effective strategy to modulate the thermal transport…
The increasing use of portable and wireless technologies has led to a growing focus on radio-frequency identification (RFID) tags. Among the various devices in RFID tags, rectifying diodes are the most demanding in terms of high-frequency…
Accurate optical constants are essential for modelling light propagation, absorption, and ultimately photovoltaic performance in state of the art perovskite solar cells and is especially important for multiple junction or tandem cells.…
Achieving desired mechanical properties in additive manufacturing requires many experiments and a well-defined design framework becomes crucial in reducing trials and conserving resources. Here, we propose a methodology embracing the…
Metal-halide perovskites (MHPs) emerged as a family of novel semiconductors with outstanding optoelectronic properties for applications in photovoltaics and light emission. Recently, they also attract interest as promising candidates for…
Metal halides perovskites (MHPs) are attracting considerable interest for optoelectronic applications, with Cs$_2$AgBiBr$_6$ one of the main contenders among lead-free systems. Cs$_2$AgBiBr$_6$ crystallizes in a nominally double-perovskite…
Electronic transport and hysteresis in metal halide perovskites (MHPs) are key to the applications in photovoltaics, light emitting devices, and light and chemical sensors. These phenomena are strongly affected by the materials…
Metal halide perovskites (MHPs) are gaining increasing attention as low-cost, high-performance semiconductors for optoelectronics. In particular, their solution processing is compatible with the large-scale manufacturing of thin-film…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this…
Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for its semiempirical analogue, namely for TD density-functional…