相关论文: Interaction of dopants with the I$_3$-type basal s…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
Over the last few years, group IV hexagonal-diamond type crystals have acquired great attention in semiconductor physics thanks to the appearance of novel and very effective growth methods. However, many questions remain unaddressed on…
Hexagonal diamond (HD), an exotic carbon allotrope recently synthesized in bulk form, exhibits superior mechanical properties compared to cubic diamond (CD) and holds promise for advanced industrial and quantum applications. Using…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…
We have performed density functional theory (DFT) calculations to characterize the energetics, and the atomic and electronic structure, of stacking faults in GaN, both in the stable hexagonal wurtzite (wz) phase and in the metastable cubic…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic, or are induced by the addition of dopants. We…
The atomically precise placement of dopants in semiconductors using scanning tunneling microscopes has been used to create planar dopant-based devices, enabling the exploration of novel classical or quantum computing concepts, which often…
We present a density functional theory analysis of nitrogen-vacancy (NV) centers in diamond which are located in the vicinity of extended defects, namely intrinsic stacking faults (ISF), extrinsic stacking faults (ESF), and coherent twin…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
We propose a new microscopic model for the $\{001\}$ planar defects in diamond commonly called platelets. This model is based on the formation of a metastable stacking fault, which can occur because of the ability of carbon to stabilize in…
We explore the effect of stacking fault defects on the transmission of forces in three-dimensional face-centered-cubic granular crystals. An external force is applied to a small area at the top surface of a crystalline packing of granular…
Pushing dopant concentrations beyond the solubility limit in semiconductors -- a process known as hyperdoping -- has been demonstrated as an effective strategy for inducing superconductivity in cubic-diamond Si and SiGe materials.…
We study the relationship between topological defect formation and ground-state packings in a model of repulsions in external confining potentials. Specifically we consider screened 2D Coulombic repulsions, which conveniently parameterizes…
Hexagonal diamond has been predicted computationally to display extraordinary physical properties including a hardness that exceeds cubic diamond. However, a recent electron microscopy study has shown that so-called hexagonal diamond…
Oxygen defective cerium oxides exhibits a non classical giant electromechanical response that is superior to lead based electrostrictors. In this work, we report the key role of acceptor dopants, with different size and valence Mg2+, Sc3+,…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
In spite of its great promises for energy efficient power conversion, the electronic quality of cubic silicon carbide (3C-SiC) on silicon is currently limited by the presence of a variety of extended defects in the heteroepitaxial material.…
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in…
A key issue in the development of high-performance semiconductor devices is the ability to properly measure active dopants at the nanometer scale. 4D scanning transmission electron microscopy and off-axis electron holography have opened up…