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- Lawrence Berkeley National LaboratoryUS185 papers
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4 papers · 2 filters
Electronic energy level alignment at metal-molecule interfaces with a GW approach
Isaac Tamblyn, Pierre Darancet, Su Ying Quek +2
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benze…
Effects of low energy electron irradiation on formation of nitrogen-vacancy centers in single-crystal diamond
Julian Schwartz, Shaul Aloni, D. Frank Ogletree +1
Exposure to beams of low energy electrons (2 to 30 keV) in a scanning electron microscope locally induces formation of NV-centers without thermal annealing in diamonds that have be…
Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles
Sahar Sharifzadeh, Ariel Biller, Leeor Kronik +1
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance…
Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO
Robert F. Berger, Craig J. Fennie, Jeffrey B. Neaton
The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO (STO) are calculated using density functional theory and many-body perturbation t…