Related papers: Electronic and Optical Properties of Functionalize…
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
A first-principles study of small CdnSen Quantum Dots (QD) ('n' =6, 12, 13, and 33) has been performed for application to QD solar cell development. We separately assess the effects of the particle size and the passivating ligands upon the…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
ZnO/GaN alloys exhibit exceptional photocatalyst applications owing to the flexibly tunable band gaps that cover a wide range of the solar spectrum, and thus have attracted extensive attentions over the past few years. In this study,…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
High-efficiency micro-light-emitting diodes (Micro-LEDs) are key devices for next-generation display technology. However, when the mesa size is reduced to around tens of micrometers or less, the luminous efficiency is constrained by the…
Gallium nitride (GaN) as a wide-band gap material has been widely used in solid-state lighting. Thanks to its high nonlinearity and high refractive index contrast, GaN-on-insulator (GaNOI) is also a promising platform for nonlinear optical…
Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculations. We show that the adsorption of these small groups…
We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory.…
GaN(0001) surfaces with Ga- and H-adsorbates are fundamental stages for epitaxial growth of semiconductor thin films. We explore stable surface structures with nanometer scale by the density-functional calculations combined with Bayesian…
Gallium nitride (GaN), as a promising alternative semiconductor to silicon, is of well-established use in photoelectronic and electronic technology. However, the vulnerable GaN surface has been a critical restriction that hinders the…
Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…
The paraphrasis of Feynman's statement is used to highlight the inherent relevance of surfaces -- and interfaces -- at the nanoscale. Here, the marked impact of the surface chemistry on the light absorption by colloidal inorganic…
We report on the electronic properties of GaN$(1\bar{1}00)$ and $(0001)$ surfaces after three different and subsequent device processing compatible cleaning steps: HCl etching, annealing at $400$ $^\circ$C in N$_2$ atmosphere, and O$_2$…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…
Encapsulation layers are explored for passivating the surfaces of silicon to reduce optical absorption in the 1500-nm wavelength band. Surface-sensitive test structures consisting of microdisk resonators are fabricated for this purpose.…
A theoretical interpretation of the photoluminescence excitation spectra of self-organized polar GaN/(Al,Ga)N quantum dots is proposed. A numerical method assuming a realistic shape of the dots and including the built-in electric field…