Related papers: Intrinsic Defects and Dopability of Zinc Phosphide
This paper proposes an efficient three-layered p-GaAs/p-CIGS/n-CdS (PPN), a unique solar cell architecture. Copper indium gallium selenide (CIGS)-based solar cells exhibit substantial performance than the ones utilizing cadmium sulfide…
This study delves into the effects of doping Spiro-OMeTAD, a widely employed hole transport material (HTM) in perovskite solar cells, with three distinct impurities: lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI), FK209, and…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
By application of the ac admittance spectroscopy method, the defect state energy distributions were determined in CdTe incorporated in thin film solar cell structures concluded on ZnO, ZnSe, and ZnS buffer layers. Together with the…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Hybrid organic-inorganic (HOI) compounds are excellent candidates for a wide spectrum of applications in diverse fields such as optics, electronics, energy and biotechnology. Their broad range of versatility is achieved by combining the…
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…
The monolithic tandem integration of third-generation solar energy materials on silicon holds great promise for photoelectrochemistry and photovoltaics. However, this can be challenging when it involves high-temperature reactive processes,…
Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…
Defect engineering is promising to tailor the physical properties of two-dimensional (2D) semiconductors for function-oriented electronics and optoelectronics. Compared with the extensively studied 2D binary materials, the origin of defects…
In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
The effects of doping on the spectral properties of low doped systems are investigated by means of Coherent Potential Approximation to describe the distributed disorder induced by the impurities and Phonon-Phonon Non-Crossing Approximation…
Gray tin ({\alpha}-Sn) layers with 30 nm thickness were grown on InSb (001) substrates using molecular beam epitaxy. The surface preparation of the substrates was adjusted to achieve either n-type or p-type doping in the {\alpha}-Sn layer.…
Perovskite nitrides are starting to be explored for their promising properties distinct from their oxide counterparts. Here, through first-principles density functional computations, we study the intricate relationship between…
A review of electronic properties of insulating-, boron- and phosphorus-doped diamond is given. The main goal is, to show data in a wider context, to reveal trends and limitations with respect to carrier mobilities, conductivities, p- and…
Epitaxially grown nanowires have shown promise for photovoltaic applications due to their nanophotonic properties. Moreover, the mechanical properties of nanowires can reduce crystallographic defect formation at interfaces to help enable…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
The aim of the study is to develop ultra-compact structures enabling an efficient conversion of single high energy photon (UV) to two lower energy photons (IR). The proposed structure combines rare-earths doped thin layer allowing the…
The mineral sphalerite (ZnS) is a typical constituent at the periphery of submarine hydrothermal deposits on Earth. It has been frequently suggested to have played an important role in the prebiotic chemistry due to its prominent…