579 citations · 638 across the 8 of their papers we have counts for
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Selenium and the role of defects for photovoltaic applications
Hadeel Moustafa, Jiban Kangsabanik, Fabian Bertoldo +4
We present first principles calculations of the electronic properties of trigonal selenium with emphasis on photovoltaic applications. The band gap and optical absorption spectrum…
High-throughput search for triplet point defects with narrow emission lines in 2D materials
A. Sajid, F. Nilsson, S. Manti +3
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an ini…
Absorption Adsorption: High-Throughput Computation of Impurities in 2D Materials
Joel Davidsson, Fabian Bertoldo, Kristian S. Thygesen +1
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. T…
A Facile Strategy for the Growth of High-Quality Tungsten Disulfide Crystals Mediated by Oxygen-Deficient Oxide Precursors
Denys I. Miakota1, Raymond R. Unocic2, Fabian Bertoldo3 +5
Chemical vapor deposition (CVD) has been established as a versatile route for the large-scale synthesis of transition metal dichalcogenides, such as tungsten disulfide (WS2). Yet,…
Quantum point defects in 2D materials: The QPOD database
Fabian Bertoldo, Sajid Ali, Simone Manti +1
Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems.…
Atomic Simulation Recipes -- a Python framework and library for automated workflows
Morten Gjerding, Thorbjørn Skovhus, Asbjørn Rasmussen +4
The Atomic Simulation Recipes (ASR) is an open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited f…
Recent Progress of the Computational 2D Materials Database (C2DB)
M. N. Gjerding, A. Taghizadeh, A. Rasmussen +13
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new mater…
The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
Philipp Rüßmann, Fabian Bertoldo, Stefan Blügel
The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. [Comp. Mat.…