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Electrostatic Gating of Phosphorene Polymorphs.

ABSTRACT: The ability to directly monitor the states of electrons in modern field-effect transistors (FETs) could transform our understanding of the physics and improve the function of related devices. In particular, phosphorene allotropes present a fertile landscape for the development of high-performance FETs. Using density functional theory-based methods, we have systematically investigated the influence of electrostatic gating on the structures, stabilities, and fundamental electronic properties of pristine and carbon-doped monolayer (bilayer) phosphorene allotropes. The remarkable flexibility of phosphorene allotropes, arising from intra- and interlayer van der Waals interactions, causes a good resilience up to equivalent gate potential of two electrons per unit cell. The resilience depends on the stacking details in such a way that rotated bilayers show considerably higher thermodynamical stability than the unrotated ones, even at a high gate potential. In addition, a semiconductor to metal phase transition is observed in some of the rotated and carbon-doped structures with increased electronic transport relative to graphene in the context of real space Green's function formalism.

SUBMITTER: Malayee FM

PROVIDER: S-EPMC10895923 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

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Electrostatic Gating of Phosphorene Polymorphs.

Malayee Fereshteh Mahmoodpouri FM Bagheri Robabeh R Nazari Fariba F Illas Francesc F

The journal of physical chemistry. C, Nanomaterials and interfaces 20240209 7

The ability to directly monitor the states of electrons in modern field-effect transistors (FETs) could transform our understanding of the physics and improve the function of related devices. In particular, phosphorene allotropes present a fertile landscape for the development of high-performance FETs. Using density functional theory-based methods, we have systematically investigated the influence of electrostatic gating on the structures, stabilities, and fundamental electronic properties of pr ...[more]

PMID: 38414832

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Project description:The opening and closing of chloride (Cl-) channels in the ClC family are thought to tightly couple to ion permeation through the channel pore. In the prototype channel of the family, the ClC-0 channel from the Torpedo electric organ, the opening-closing of the pore in the millisecond time range known as "fast gating" is regulated by both external and internal Cl- ions. Although the external Cl- effect on the fast-gate opening has been extensively studied at a quantitative level, the internal Cl- regulation remains to be characterized. In this study, we examine the internal Cl- effects and the electrostatic controls of the fast-gating mechanism. While having little effect on the opening rate, raising [Cl-]i reduces the closing rate (or increases the open time) of the fast gate, with an apparent affinity of >1 M, a value very different from the one observed in the external Cl- regulation on the opening rate. Mutating charged residues in the pore also changes the fast-gating properties-the effects are more prominent on the closing rate than on the opening rate, a phenomenon similar to the effect of [Cl-]i on the fast gating. Thus, the alteration of fast-gate closing by charge mutations may come from a combination of two effects: a direct electrostatic interaction between the manipulated charge and the negatively charged glutamate gate and a repulsive force on the gate mediated by the permeant ion. Likewise, the regulations of internal Cl- on the fast gating may also be due to the competition of Cl- with the glutamate gate as well as the overall more negative potential brought to the pore by the binding of Cl-. In contrast, the opening rate of the fast gate is only minimally affected by manipulations of [Cl-]i and charges in the inner pore region. The very different nature of external and internal Cl- regulations on the fast gating thus may suggest that the opening and the closing of the fast gate are not microscopically reversible processes, but form a nonequilibrium cycle in the ClC-0 fast-gating mechanism.

Dataset Information

Electrostatic Gating of Phosphorene Polymorphs.

Publications

Electrostatic Gating of Phosphorene Polymorphs.

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