Noncovalent Functionalization and Passivation of Black Phosphorus with Optimized Perylene Diimides for Hybrid Field Effect Transistors

2020

Amongst the different existing methods to passivate black phosphorus (BP) from environmental degradation, the noncovalent functionalization with perylene diimides (PDI) has been postulated as one of the most promising routes because it allows preserving its electronic properties. This work describes the noncovalent functionalization and outstanding environmental protection of BP with tailor made PDI having peri-amide aromatic side chains, which include phenyl and naphthyl groups, exhibiting a significantly increased molecule-BP interaction. These results are rationalized by density functional theory (DFT) calculations showing that the adsorption energies are mainly governed by van der Waals…

Gitteröffnung durch reduktive kovalente Volumen‐Funktionalisierung von schwarzem Phosphor

2019

Eine chemisch-reduktive Volumen-Funktionalisierung von dünnlagigem schwarzem Phosphor (BP) gelang unter Verwendung von BP-Interkalationsverbindungen. Durch eine effektive reduktive Aktivierung wurde die kovalente Funktionalisierung des geladenen BP mit Alkylhalogeniden erzielt, wobei eine Öffnung des BP-Gitters und ein höherer Funktionalisierungsgrad als bei neutralen Reaktionsrouten resultieren.

The Dalton quantum chemistry program system

2013

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Cover Feature: Controlling the Formation of Sodium/Black Phosphorus IntercalationCompounds Towards High Sodium Content (8/2021)

2021

Lattice Opening upon Bulk Reductive Covalent Functionalization of Black Phosphorus

2019

The chemical bulk reductive covalent functionalization of thin-layer black phosphorus (BP) using BP intercalation compounds has been developed. Through effective reductive activation, covalent functionalization of the charged BP by reaction with organic alkyl halides is achieved. Functionalization was extensively demonstrated by means of several spectroscopic techniques and DFT calculations; the products showed higher functionalization degrees than those obtained by neutral routes.

Organic Field Effect Transistors: Noncovalent Functionalization and Passivation of Black Phosphorus with Optimized Perylene Diimides for Hybrid Field…

2020

Controlling the Formation of Sodium/Black Phosphorus IntercalationCompounds Towards High Sodium Content

2021

The solid-state synthesis of pure sodium-black phosphorus intercalation compounds (Na-BPICs) has been optimized in bulk for two stoichiometric ratios. Specifically, in-situ X-Ray diffraction (XRD) allowed the precise identification of the optimal temperature range for the formation of Na-BPICs: 94°C–96°C. Moreover, as the undesired formation of Na3P takes place at this very same range, we succeeded in introducing a new synthetic route based on a fast-thermal ball milling implementation that results in the bulk production of BPIC without Na3P in 9 out of 10 cases. Finally, by combining XRD, Raman spectroscopy, and DFT calculations we developed a new structural model for Na-based BPICs showin…

Controlling the formation of sodium/black phosphorus intercalated compounds towards high sodium content

2021

The solid-state synthesis of pure sodium-black phosphorus intercalation compounds (Na-BPICs) has been optimized in bulk for two stoichiometric ratios. Specifically, in-situ X-Ray diffraction (XRD) allowed the precise identification of the optimal temperature range for the formation of Na-BPICs: 94 °C–96 °C. Moreover, as the undesired formation of Na3P takes place at this very same range, we succeeded in introducing a new synthetic route based on a fast-thermal ball milling implementation that results in the bulk production of BPIC without Na3P in 9 out of 10 cases. Finally, by combining XRD, Raman spectroscopy, and DFT calculations we developed a new structural model for Na-based BPICs show…