Related papers: Quantum Study of Halogen Substituted anti-B18H22 B…
This study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-doped derivatives. Using the PB86/def2-SVP level of theory…
Strategies for tuning structural and (opto-)electronic properties are fundamental to the rational design of functional materials. Here, we present a molecular design approach for precisely modulating the optoelectronic properties of…
Optically active defects in hexagonal boron nitride (hBN) have become amongst the most attractive single-photon emitters in the solid state, owing to their high-quality photophysical properties, combined with the unlimited possibilities of…
We theoretically study physical properties of the most promising color center candidates for the recently observed single-photon emissions in hexagonal boron nitride (h-BN) monolayers. Through our group theory analysis combined with density…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Boron (B) containing III-nitride materials, such as wurtzite (B,Ga)N alloys, have recently attracted significant interest to tailor the electronic and optical properties of optoelectronic devices operating in the visible and ultraviolet…
Boron subphthalocyanine chloride is an electron donor material used in small molecule organic photovoltaics with an unusually large molecular dipole moment. Using first-principles calculations, we investigate enhancing the electronic and…
Defect centers in hexagonal boron nitride have been extensively studied as room temperature single photon sources. The electronic structure of these defects exhibits strong coupling to phonons, as evidenced by the observation of phonon…
Electrochemical techniques conventionally lack spatial resolution and average local information over an entire electrode. While advancements in spatial resolution have been made through scanning probe methods, monitoring dynamics over large…
Graphene monolayer is a material with zero band gap, because of which its applications in optoelectronics are limited. The question arises, can we modify the optoelectronic properties of graphene by doping it with other atoms? Synthesis of…
An experimental study of optical phonon modes, both normal and interface (IF) phonons, in bilayer strain-coupled InAs/GaAs_(1-x)Sb_x quantum dot heterostructures has been presented by means of low-temperature polarized Raman scattering. The…
Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…
We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…
Hyperbolic phonon polaritons (HPPs) in hexagonal boron nitride (hBN) confine mid-infrared light to deep-subwavelength scales and may offer a powerful route to strong light-matter interactions. Generation and control of HPPs are typically…
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…
Quantum emitters based on atomic defects in layered hexagonal Boron Nitride (hBN) have emerged as promising solid state 'artificial atoms' with atom-like photophysical and quantum optoelectronic properties. Similar to other atom-like…
Color centers in hexagonal boron nitride (hBN) advantageously combine excellent photophysical properties with a potential for integration in highly compact devices. Progress towards scalable integration necessitates a high quantum…
The potential of solid-state quantum emitters for applications critically depends on several key figures of merit. One of the most important is the quantum coherence of the emitted single photons, which can be compromised by fast dephasing…
Within the dipole approximation we describe the interaction of a photodiode with the quantum electric field. The diode is modelled by an electron in a bound state which upon interaction, treated perturbatively in the paper, can get excited…