Despite an extensive research effort for over 60 years, an understanding of the origins of
conductivity in wide band gap transparent conducting oxide (TCO) semiconductors remains …

The energy band alignment at interfaces of semiconducting oxides is of direct relevance for
the electrical function of electronic devices made with such materials. The most important …

Wide-band-gap GaN and Ga-rich InGaN alloys, with energy gaps covering the blue and
near-ultraviolet parts of the electromagnetic spectrum, are one group of the dominant …

; 124, 219906 (2006)]} XC functional. The band gap of InGaN alloys as a function of In
content is calculated and a strong bowing at low In content is found, described by bowing …

We use density functional theory calculations with the HSE06 hybrid exchange-correlation
functional to investigate InGaN alloys and accurately determine band gaps and band …

The authors review the band line-ups and band offsets between semiconductors, dielectrics,
and metals, including the theory, experimental data, and the chemical trends. Band offsets …

Sb2Se3 is a promising material for use in photovoltaics, but the optimum device structure
has not yet been identified. This study provides band alignment measurements between …

Advanced Calculations for Defects in Materials Edited by Audrius Alkauskas, Peter Deák,
Jörg Neugebauer, Alfredo Pasquarello, and Chris G. Van de Walle Advanced Calculations …

The interest in SnTe has recently increased due to its topological crystalline insulator nature,
despite the fact that SnTe is always heavily p type. Here, using first-principles calculations …

The ability to predict energy levels in metal oxides is paramount to develo**useful
materials, such as in the development of water photolysis catalysts and efficient photovoltaic …