Mehmet Topsakal

Atomic and electronic structure of exfoliated black phosphorus

Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO3 or H3PO3 during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

Bandgap Restructuring of the Layered Semiconductor Gallium Telluride in Air

A giant bandgap reduction in layered GaTe is demonstrated. Chemisorption of oxygen to the Te-terminated surfaces produces significant restructuring of the conduction band resulting in a bandgap below 0.8 eV, compared to 1.65 eV for pristine GaTe. Localized partial recovery of the pristine gap is achieved by thermal annealing, demonstrating that reversible band engineering in layered semiconductors is accessible through their surfaces.

A New Line Defect in NdTiO3 Perovskite

Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well-known point and planar defects, but so far no line defect has been identified other than dislocations. Using analytical scanning transmission electron microscopy (STEM) and ab initio calculations, we have detected and characterized the atomic and electronic structures of a novel line defect in NdTiO3 perovskite. It appears in STEM images as a perovskite cell rotated by 45°. It consists of self-organized Ti-O vacancy lines replaced by Nd columns surrounding a central Ti-O octahedral chain containing Ti4+ ions, as opposed to Ti3+ in the host. The distinct Ti valence in this line defect introduces the possibility of engineering exotic conducting properties in a single preferred direction and tailoring novel desirable functionalities in this Mott insulator.

Electronic structure of BaSnO3 investigated by high-energy-resolution electron energy-loss spectroscopy and ab initio calculations

There has been growing interest in perovskite BaSnO3 due to its desirable properties for oxide electronic devices, including high electron mobility at room temperature and optical transparency. As these electronic and optical properties originate largely from the electronic structure of the material, here the basic electronic structure of epitaxially grown BaSnO3 films is studied using high-energy-resolution electron energy-loss spectroscopy in a transmission electron microscope and ab initio calculations. This study provides a detailed description of the dielectric function of BaSnO3, including the energies of bulk plasmon excitations and critical interband electronic transitions, the band structure and partial densities of states, the measured band gap, and more.

First-principles study of crystal and electronic structure of rare-earth cobaltites

Using density functional theory plus self-consistent Hubbard

Measuring the Atomic and Electronic Structure of Black Phosphorus with STEM

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Electronic Structure of New Line Defect in Strained NdTiCb on SrTiO 3

(DFT

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE = La-Lu)

+U_{sc}

Spin crossovers in iron-bearing MgSiO3 and MgGeO3: Their influence on the post-perovskite transition

) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO

Decomposition of La2–xSrxCuO4 into several La2O3 phases at elevated temperatures in ultrahigh vacuum inside a transmission electron microscope

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