Related papers: Optimizing surface defects for atomic-scale electr…
2D materials offer an ideal platform to study the strain fields induced by individual atomic defects, yet challenges associated with radiation damage have so-far limited electron microscopy methods to probe these atomic-scale strain fields.…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain boundaries (GBs) which are preferential segregation sites for…
Optically addressable spins in widebandgap semiconductors have become one of the most prominent platforms for exploring fundamental quantum phenomena. While several candidates in 3D crystals including diamond and silicon carbide have been…
Optically addressable spin defects in wide-bandage semiconductors as promising systems for quantum information and sensing applications have attracted more and more attention recently. Spin defects in two-dimensional materials are supposed…
The adequate interpretation of scanning tunneling microscopy (STM) images of the clean Si(001) surface is presented. We have performed both STM observations and {\it ab initio} simulations of STM images for buckled dimers on the clean…
In this paper, for the first time, analytical expressions for determination of the wavelength of defect modes (DMs) in one-dimensional (1D) photonic crystals (PCs) with two defect layers (DLs) were obtained from the condition of zero…
Bare Si(100)-2$\times$1 surface atoms exhibit a buckled structure where one Si atom in a dimer is lowered while the other is raised, leading to two possible buckling configurations equivalent in energy. The relatively low energy barrier…
An ideal one-dimensional electronic system is formed along atomic chains on Au-decorated vicinal silicon surfaces but the nature of its low temperature phases has been puzzled for last two decades. Here, we unambiguously identify the low…
Restructuring of electronic spectrum in a buckled silicene monolayer under some applied voltage between its two sublattices and in presence of certain impurity atoms is considered. A special attention is given to formation of localized…
We demonstrate on the basis of ab initio simulations how passivated semiconductor surfaces can be exploited to study bulklike interaction properties and wave functions of magnetic impurities on the atomic scale with conventional and…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
Diamond has superlative material properties for a broad range of quantum and electronic technologies. However, heteroepitaxial growth of single crystal diamond remains limited, impeding integration and evolution of diamond-based…
The electronic structure of Si(110)"16 x 2" double-domain, single-domain and 1 x 1 surfaces have been investigated using spin- and angle-resolved photoemission at sample temperatures of 77 K and 300 K. Angle-resolved photoemission was…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
We report the mechanically induced formation of a silicon-hydrogen covalent bond and its application in engineering nanoelectronic devices. We show that using the tip of a non-contact atomic force microscope (NC-AFM), a single hydrogen atom…
New advances in single-atom manipulation are leading to the creation of atomic structures on H passivated Si surfaces with functionalities important for the development of atomic and molecular based technologies. We perform total-energy and…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
Elemental substitution is a proven method of Fermi level tuning in topological insulators, which is needed for device applications. Through static and time resolved photoemission, we show that in MnBi$_2$Te$_4$, elemental substitution of Bi…
Strain-engineering in SiGe nanostructures is fundamental for the design of optoelectronic devices at the nanoscale. Here we explore a new strategy, where SiGe structures are laterally confined by the Si substrate, to obtain high tensile…