相关论文: Structural Stability and Defect-Tolerance of Ionic…
In the past few years, the meteoric development of hybrid organic--inorganic perovskite solar cells (PSC) astonished the community. The efficiency has already reached the level needed for commercialization; however, the instability hinders…
Close-packed chalcogenide spinels, such as MgSc$_2$Se$_4$, MgIn$_2$S$_4$ and MgSc$_2$S$_4$, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to…
Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…
Cs$_2$KInI$_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.24 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm$\bar{3}$m) is dynamically…
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles…
Perovskite-based solar cells are promising due to their rapidly improving efficiencies, but suffer from instability issues. Recently it has been claimed that one of the key contributors to the instability of perovskite solar cells is ion…
Conjugated polymeric g-C$_3$N$_4$ has emerged as a leading semiconductor for solar-to-chemical energy conversion due to its unique electronic band structure, robust physicochemical stability, and environmental benignity. However, defect…
Optically addressable spin defects in wide-bandgap semiconductors are promising building blocks for quantum sensing and quantum networks. Establishing their atomic structure is essential for understanding functionality and enabling…
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20%. Unfortunately, chemical stability is one major…
With rapidly growing photoconversion efficiencies, hybrid perovskite solar cells have emerged as promising contenders for next generation, low-cost photovoltaic technologies. Yet, the presence of nanoscale defect clusters, that form during…
Hybrid organic-inorganic perovskites are exceedingly interesting candidates for new solar energy technologies, for both ground-based and space applications. However, their large-scale production is hampered by the lack of long-term…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
Binary tin sulfides are appealing because of their simple stoichiometry and semiconducting properties and are potentially cost-effective optoelectronic materials. The multivalency of Sn allows yet more intermediate compositions,…
The materials with spin-polarized electronic states have attracted a huge amount of interest due to their potential applications in spintronics. Based on first-principles calculations, we study the electronic characteristics of a series of…
We demonstrate an ionically gated planar PS-PV solar cell with ultra-thick fullerene ETL with a porous CNT electron collector on top of it. Perovskite photovoltaic devices usually have undoped electron transport layers, usually thin like…
Pnictogen chalcohalides (MChX) have recently emerged as promising nontoxic and environmentally friendly photovoltaic absorbers, combining strong light absorption coefficients with favorable low-temperature synthesis conditions. Despite…
The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…
We find that hexagonal structures forming in semiconductor resonators can range from coherent patterns to arrangements of loosely bound spatial solitons, which can be individually switched. Such incoherent arrangements are stabilized by…
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…
Based on density functional calculation with LDA+U method, we propose that hypothetical Osmium compounds such as CaOs2O4 and SrOs2O4 can be stabilized in the geometrically frustrated spinel crystal structure. They also show some exotic…