Related papers: Fermi level pinning by defects can explain the lar…
X-ray absorption (XAS) and emission (XES) spectroscopy near B-K and C-K edges have been performed on metallic (~1at%B, B-diamond) and semiconducting (~0.1at%B and N, BN-diamond) doped-diamond films. Both B-K XAS and XES spectra shows…
Diamond materials are central to an increasing range of advanced technological demonstrations, from high power electronics, to nano-scale quantum bio-imaging with unprecedented sensitivity. However, the full exploitation of diamond for…
Oxygen-terminated diamond has a wide breadth of applications, which include stabilizing near-surface color centers, semiconductor devices, and biological sensors. Despite the vast literature on characterizing functionalization groups on…
Electronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy level is determined by the donor and acceptor concentrations. For…
The density of states and the band diagrams were computed for diamond, cubic boron nitrde (cBN), and hexagonal boron nitride (hBN) using a Korringa-Kohn-Rostoker (KKR) scheme to investigate the shift of the Fermi level by impurity-atom…
A zone-resolved photoelectron spectroscopy (ZPS) has enabled us to gain the local and quantitative information and hence confirm our theoretical expectations on the bonding and electronic dynamics at graphite skin with and without atomic…
Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface…
A combination of micro-Raman spectroscopy and micro-XPS (X-ray photo-electron spectroscopy) mapping on statically deflected p-type silicon cantilevers is used to study the mechanical stress dependence of the Fermi level pinning at an…
A self-consistent expression for the surface recombination velocity $S$ and the surface Fermi level unpinning energy as a function of light excitation power ($P$) is presented for n- and p-type semiconductors doped above the 10$^{16}$…
A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and…
The interfacial band configuration of the high-k dielectric Al$_2$O$_3$ deposited at 120{\deg}C by atomic layer deposition (ALD) on boron- and phosphorus-doped hydrogen-terminated (111) diamond was investigated. Performing X-ray…
We analyze the effects of sp^2/sp^3 bond-aspect ratio on the transport properties of amorphous carbon quasi-1D structures where structural disorder varies in a very non-linear manner with the effective bandgap. Using a tight-binding…
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an…
The sp${}^3$ dangling bond on the diamond surface plays a critical role in the performance and fabrication of diamond quantum technologies. For the former, the magnetic and electric properties of this defect can impede the performance of…
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an $sp^3$ carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene…
We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the…
Comparison of periodic B dopants with a random alloy of substitional boron in diamond is carried out using several supercells and the coherent potential approximation (CPA) for the random alloy case. The main peak in the B local density of…
First-principles calculations of polar semiconductor nanorods reveal that their dipole moments are strongly influenced by Fermi level pinning. The Fermi level for an isolated nanorod is found to coincide with a significant density of…
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…