Related papers: Unveiling the dopant segregation effect at hematit…
Effect of doped layer placed in structures with indirect band-gap (In,Al)As/AlAs quantum dots (QDs) on heterointerface sharpness is investigated. We demonstrate that growth of n (p) doped layer below QDs sheet leads to pronounced…
We show that the performance of pentacene transistors can be significantly improved by maximizing the interfacial area at single walled carbon nanotube (SWCNT)/pentacene. The interfacial areas are varied by anchoring short SWCNTs of…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
In recent years, hematite potential as a photoanode material for solar hydrogen production has ignited a renewed interest in its physical and interfacial properties, which continues to be an active field of research. Research on hematite…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
Recent experimental investigations have demonstrated that doping a semiconductor is a route to increase the thermal boundary conductance at metal/semiconductor interfaces. In this work, the influence of the electrical properties on heat…
Most traditional semiconductor materials are based on the control of doping densities to create junctions and thereby functional and efficient electronic and optoelectronic devices. The technology development for halide perovskites had…
Perovskite films have rapidly emerged as leading active materials in optoelectronic devices due to their strong optical absorption, high carrier mobility and ease of fabrication. Whilst proving to be promising materials for solar cells and…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducted a first-principles investigation to…
Heavily doping graphene by intercalation can raise its Fermi level near an extended van Hove singularity, potentially inducing correlated electronic phases. Intercalation also modifies the band structure: dopants may hybridize with carbon…
Band engineering is employed thoroughly and targets technologically scalable photoanodes for solar water splitting applications. Complex and costly recipes are necessary, often for average performances. Here we report simple photoanode…
Ab-initio calculations have been used to study the influence of the interface morphology and, notably, of the exchange reaction on the electronic properties of Al/GaN (100) interfaces. In particular, the effects of interface structure (i.e.…
Transparent Fe1-xNixOOH overlayers (~2 nm thick) were deposited photoelectrochemically on (001) oriented heteroepitaxial Sn- and Zn-doped hematite (Fe2O3) thin film photoanodes. In both cases, the water photo-oxidation performance was…
An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped…
Distinct dopant behaviors inside and outside dislocation cores are identified by atomic-resolution electron microscopy in perovskite BaSnO3 with considerable consequences on local atomic and electronic structures. Driven by elastic strain,…
In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of…
The quantum efficiency of double hetero-junction light-emitting diodes (LEDs) can be significantly enhanced at low current density by tailoring the spatial profile of dopants to suppress Shockley-Read-Hall (SRH) recombination. To…
Optimizing the interfaces in perovskite solar cells (PSCs) is essential for enhancing their performance, improving their stability, and making them commercially viable for large-scale deployment in solar energy harvesting applications.…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…