Devices and defects in two-dimensional materials: outlook and perspectives

Rai, Amritesh; Roy, Anupam; Valsaraj, Amithraj; Chowdhury, Sayema; Taneja, Deepyanti; Wang, Yaguo; Register, Leonard F.; Banerjee, Sanjay K.

doi:10.1016/b978-0-12-820292-0.00017-3

Cited by 2 publications

(2 citation statements)

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“…Particularly, lattice vacancies can work as active centers. [35][36][37] Therefore, dopants with different ionic radius can be utilized to tune the vacancy concentration, thus regulating the amount of active sites in TMDC-based nanomaterials. Interestingly, the electron affinity of the dopant can also affect the catalytic performance of TMDC-based materials.…”

Section: Introductionmentioning

confidence: 99%

Atomic-level design rules of metal-cation-doped catalysts: manipulating electron affinity/ionic radius of doped cations for accelerating sulfur redox kinetics in Li–S batteries

Wang,

Shan

et al. 2023

Energy Environ. Sci.

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Section: Introductionmentioning

confidence: 99%

Atomic-level design rules of metal-cation-doped catalysts: manipulating electron affinity/ionic radius of doped cations for accelerating sulfur redox kinetics in Li–S batteries

Wang,

Shan

et al. 2023

Energy Environ. Sci.

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“…Logic switches based on two-dimensional (2D) transitionmetal dichalcogenide (TMD) monolayers have thus been proposed to continue Moore's scaling law, thanks to their remarkable electronic properties. However, several works [1,2] reported that various defects inside these monolayers may limit their performance as logic devices, mainly through charged impurity scattering and defect-induced trap levels. In particular, the "mid-gap" states introduced by those impurities are presumably at the origin of large Schottky barriers (SB) and high contact resistances.…”

Section: Introductionmentioning

confidence: 99%

Efficient and accurate defect level modelling in monolayer MoS$_2$ via GW+DFT with open boundary conditions

Gandus,

Lee,

Deuschle

et al. 2022

Preprint

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Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is proposed. By avoiding the periodic defect interference through open boundary self-energies, we show that the p-GW can efficiently and accurately describe quasi-particle correlated defect levels in two-dimensional (2D) monolayer MoS 2 . By comparing two different defect states originating from sulfur vacancy and adatom to existing theoretical and experimental works, we show that our GW correction to the DFT defect levels is precisely modelled. Based on these findings, we expect that our method can provide genuine trap states for various 2D transition-metal dichalcogenide (TMD) monolayers, thus enabling the study of defect-induced effects on the device characteristics of these materials via realistic simulations.

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Devices and defects in two-dimensional materials: outlook and perspectives

Cited by 2 publications

References 283 publications

Atomic-level design rules of metal-cation-doped catalysts: manipulating electron affinity/ionic radius of doped cations for accelerating sulfur redox kinetics in Li–S batteries

Atomic-level design rules of metal-cation-doped catalysts: manipulating electron affinity/ionic radius of doped cations for accelerating sulfur redox kinetics in Li–S batteries

Efficient and accurate defect level modelling in monolayer MoS$_2$ via GW+DFT with open boundary conditions

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