138 citations · 829 across the 35 of their papers we have counts for
6 papers · 1 filter
Defect identification based on first-principles calculations for deep level transient spectroscopy
Darshana Wickramaratne, Cyrus E. Dreyer, Bartomeu Monserrat +4
Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energ…
An Ab Initio Investigation on the Electronic Structure, Defect Energetics, and Magnesium Kinetics in MgBi
Jeongjae Lee, Bartomeu Monserrat, Ieuan Seymour +3
We present a comprehensive ab initio investigation on MgBi, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0…
Theory of phonon-assisted luminescence in solids: application to hexagonal boron nitride
E. Cannuccia, B. Monserrat, C. Attaccalite
In this manuscript we study luminescence of hexagonal boron nitride (hBN) by means of non-equilibrium Green's functions plus time-dependent perturbation theory. We derive a formula…
Structure and metallicity of phase V of hydrogen
Bartomeu Monserrat, Neil D. Drummond, Philip Dalladay-Simpson +5
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited…
Helium-iron compounds at terapascal pressures
Bartomeu Monserrat, Miguel Martinez-Canales, Richard J. Needs +1
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms sta…
Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells
Bartomeu Monserrat, Ji-Sang Park, Sunghyun Kim +1
The efficiencies of solar cells based on kesterite CuZnSnS (CZTS) and CuZnSnSe (CZTSe) are limited by a low open-circuit voltage due to high rates of non-radiative…