PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

D Broberg, B Medasani, NER Zimmermann… - Computer Physics …, 2018 - Elsevier
Point defects have a strong impact on the performance of semiconductor and insulator
materials used in technological applications, spanning microelectronics to energy …

Assessing local structure motifs using order parameters for motif recognition, interstitial identification, and diffusion path characterization

NER Zimmermann, MK Horton, A Jain… - Frontiers in …, 2017 - frontiersin.org
Structure–property relationships form the basis of many design rules in materials science,
including synthesizability and long-term stability of catalysts, control of electrical and …

Breaking the doping limit in silicon by deep impurities

M Wang, A Debernardi, Y Berencén, R Heller, C Xu… - Physical Review …, 2019 - APS
n-type doping in Si by shallow impurities, such as P, As, and Sb, exhibits an intrinsic limit
due to the Fermi-level pinning via defect complexes at high doping concentrations. Here, we …

Thermal stability of Te-hyperdoped Si: Atomic-scale correlation of the structural, electrical, and optical properties

M Wang, R Hübner, C Xu, Y Xie, Y Berencén… - Physical Review …, 2019 - APS
Si hyperdoped with chalcogens (S, Se, Te) is well known to possess unique properties such
as an insulator-to-metal transition and a room-temperature sub-band-gap absorption. These …

Thermal activation mechanism of sulfur impurities in sulfur-hyperdoped silicon films

BY Cao, HW Yang, YJ Chen, YB Lin, YJ Yang… - Materials Science in …, 2022 - Elsevier
Thermal annealing has been widely used in the fabrication of microelectronic devices.
However, the sub-bandgap infrared (wavelength λ= 1100–2500 nm) absorption of deep …

Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

T Maeta, K Sueoka - Journal of Applied Physics, 2014 - pubs.aip.org
Ge-based substrates are being developed for applications in advanced nano-electronic
devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion …

Carrier dynamics and absorption properties of gold-hyperdoped germanium: insight into tailoring defect energetics

SS Dissanayake, N Ferdous, HH Gandhi, D Pastor… - Physical Review …, 2021 - APS
Hyperdoping germanium with gold is a potential method to produce room-temperature short-
wavelength-infrared radiation (SWIR; 1.4–3.0 μ m) photodetection. We investigate the …

Lattice sites of ion-implanted Mn, Fe and Ni in 6H-SiC

ARG Costa, U Wahl, JG Correia… - Semiconductor …, 2017 - iopscience.iop.org
Using radioactive isotopes produced at the CERN-ISOLDE facility, the lattice location of the
implanted transition metal (TM) ions 56 Mn, 59 Fe and 65 Ni in n-type single-crystalline …

Direct observation of the lattice sites of implanted manganese in silicon

DJ da Silva, U Wahl, JG Correia, LM Amorim… - Applied Physics A, 2016 - Springer
Mn-doped Si has attracted significant interest in the context of dilute magnetic
semiconductors. We investigated the lattice location of implanted Mn in silicon of different …

Drawing the geometry of 3d transition metal-boron pairs in silicon from electron emission channeling experiments

DJ Silva, U Wahl, JG Correia, V Augustyns… - Nuclear Instruments and …, 2016 - Elsevier
Although the formation of transition metal-boron pairs is currently well established in silicon
processing, the geometry of these complexes is still not completely understood. We …