First-principles calculations for point defects in solids

C Freysoldt, B Grabowski, T Hickel, J Neugebauer… - Reviews of modern …, 2014‏ - APS
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

Heterogeneous catalytic hydrogenation of CO 2 by metal oxides: defect engineering–perfecting imperfection

J Jia, C Qian, Y Dong, YF Li, H Wang… - Chemical Society …, 2017‏ - pubs.rsc.org
Metal oxides with their myriad compositions, structures and bonding exhibit an incredibly
diverse range of properties. It is however the defects in metal oxides that endow them with a …

Tutorial: Defects in semiconductors—Combining experiment and theory

A Alkauskas, MD McCluskey… - Journal of Applied …, 2016‏ - pubs.aip.org
Point defects affect or even completely determine physical and chemical properties of
semiconductors. Characterization of point defects based on experimental techniques alone …

Defect scattering can lead to enhanced phonon transport at nanoscale

Y Hu, J Xu, X Ruan, H Bao - Nature Communications, 2024‏ - nature.com
Defect scattering is well known to suppress thermal transport. In this study, however, we
perform both molecular dynamics and Boltzmann transport equation calculations, to …

Defect identification in semiconductors with positron annihilation:<? format?> Experiment and theory

F Tuomisto, I Makkonen - Reviews of Modern Physics, 2013‏ - APS
Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …

First-principles theory of nonradiative carrier capture via multiphonon emission

A Alkauskas, Q Yan, CG Van de Walle - Physical Review B, 2014‏ - APS
We develop a practical first-principles methodology to determine nonradiative carrier
capture coefficients at defects in semiconductors. We consider transitions that occur via …

The paradigm shift in understanding the bias temperature instability: From reaction–diffusion to switching oxide traps

T Grasser, B Kaczer, W Goes… - … on Electron Devices, 2011‏ - ieeexplore.ieee.org
One of the most important degradation modes in CMOS technologies, the bias temperature
instability (BTI) has been known since the 1960s. Already in early interpretations, charge …

Transparent conducting materials discovery using high-throughput computing

G Brunin, F Ricci, VA Ha, GM Rignanese… - npj Computational …, 2019‏ - nature.com
Transparent conducting materials (TCMs) are required in many applications from solar cells
to transparent electronics. Develo** high performance materials combining the …

Identification of oxide defects in semiconductor devices: A systematic approach linking DFT to rate equations and experimental evidence

W Goes, Y Wimmer, AM El-Sayed, G Rzepa… - Microelectronics …, 2018‏ - Elsevier
It is well-established that oxide defects adversely affect functionality and reliability of a wide
range of microelectronic devices. In semiconductor-insulator systems, insulator defects can …

[كتاب][B] Dopants and defects in semiconductors

MD McCluskey, EE Haller - 2018‏ - books.google.com
Praise for the First Edition" The book goes beyond the usual textbook in that it provides more
specific examples of real-world defect physics... an easy reading, broad introductory …