Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals
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The growing research on two-dimensional materials reveals their exceptional physical properties and enormous potential for future applications and investigation of advanced physics phenomena. They represent the ultimate limit in terms of active channel thi ...
The thesis describes the computational study of structural, electonic and transport properties of monolayer transition metal dichalcogenides (TMDs) in the stable 2H and the metastable 1T' phases. Several aspects have been covered by the study including the ...
Using hybrid density functional calculations, we address the structural properties, formation energies, and charge transition levels of a variety of oxygen defects in GaAs. The set of considered defects comprises the bridging O atom in a As-O-Ga configurat ...
We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any position within the band gap during the ...
We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...
The interaction between domain walls and pinning centers in ferroelectrics is of great interest from both fundamental and practical points of view. In this work, we show that, counter to intuition, the apparent velocity of domain walls can increase as the ...
The electronic properties of the oxygen vacancy and interstitial in amorphous Al2O3 are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al2O3, due to ...
Portland cement has been in use by human civilization for over a century. Yet, we do not fully understand its hydration reaction mechanisms due to the complexity of the system and its continued reaction over time making it hard to study it experimentally. ...
Gallium arsenide is currently under scrutiny for replacing silicon in microelectronic devices due to its high carrier mobilities. However, the widespread use of this semiconductor is hampered by the intrinsic difficulty of producing high-quality interfaces ...
The accuracy of GW in the determination of defect energy levels is assessed through calculations on a set of well-characterized point defects in semiconductors: the As antisite in GaAs, the substitutional Mg in GaN, the interstitial C in Si, the Si danglin ...