DFT investigation of the electronic and optical properties of hexagonal MX<sub>2</sub>/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures for photovoltaic solar cell application

Sibhatu, Aman Kassaye; Teshome, Tamiru; Akin-Ojo, Omololu; Yimam, Abubeker; Asres, Georgies Alene

doi:10.1039/d2ra05310a

Cited by 12 publications

(2 citation statements)

References 56 publications

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“…MoS 2 flakes were transferred from bulk crystal onto the HZAO or HZO/p ++ -Si substrates by a micromechanical exfoliating method using 3M tapes and PDMS films [24]. Electron-beam lithography (EBL) was used to pattern the source (S) and drain (D) electrodes of the transistors, followed by deposition of 15 nm Cr and 45-nm Au at room temperature by thermal evaporation and a lift-off process to form the S/D electrodes [25][26][27]. The drawn channel length (L) of these transistors was 3 µm and the channel width (W) was 3~5 µm, based on the shape of the flakes.…”

Section: Experimental Methodsmentioning

confidence: 99%

Steep-Slope and Hysteresis-Free MoS2 Negative-Capacitance Transistors Using Single HfZrAlO Layer as Gate Dielectric

Tao

Liu

2022

Nanomaterials

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An effective way to reduce the power consumption of an integrated circuit is to introduce negative capacitance (NC) into the gate stack. Usually, negative-capacitance field-effect transistors (NCFETs) use both a negative-capacitance layer and a positive-capacitance layer as the stack gate, which is not conductive to the scaling down of devices. In this study, a steep-slope and hysteresis-free MoS2 NCFET is fabricated using a single Hf0.5−xZr0.5−xAl2xOy (HZAO) layer as the gate dielectric. By incorporating several Al atoms into the Hf0.5Zr0.5O2 (HZO) thin film, negative capacitance and positive capacitance can be achieved simultaneously in the HZAO thin film and good capacitance matching can be achieved. This results in excellent electrical performance of the relevant NCFETs, including a low sub-threshold swing of 22.3 mV/dec over almost four orders of drain-current magnitude, almost hysteresis-free, and a high on/off current ratio of 9.4 × 106. Therefore, using a single HZAO layer as the gate dielectric has significant potential in the fabrication of high-performance and low-power dissipation NCFETs compared to conventional HZO/Al2O3 stack gates.

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Section: Experimental Methodsmentioning

confidence: 99%

Steep-Slope and Hysteresis-Free MoS2 Negative-Capacitance Transistors Using Single HfZrAlO Layer as Gate Dielectric

Tao

Liu

2022

Nanomaterials

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“…Numerous objectives are pursued by nanotechnology, including sensor design, medical imaging, environmental analysis, targeted medication delivery, energy conversion, and the enhancement of electronic devices like transistors, solar cells, and diode lasers. Low-dimensional materials, mainly two-dimensional (2D) substances, are crucial in achieving these objectives [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

The effects of buckling on the electronic, thermal, and optical features of a GaP nanosheet

Hussein

2023

JAP

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In this paper, an investigation into the electronic, thermal, and optical properties of a nanosheet made of Gallium Phosphide (GaP) via density functional theory (DFT). Our analysis focuses on the impact of buckling processes on these features. The utilization of buckling has been demonstrated to adjust the electronic thermal, and optical characteristics of a GaP nanosheet, including the energy gap, total energy, dielectric function, refractive index, and absorption coefficient. Consequently, the application of buckling in the GaP nanosheet allows for the modulation of its indirect band gap. The feasibility of synthesizing GaP nanosheets experimentally has been proven as these nanosheets exhibit both dynamic and thermal stability. Furthermore, buckling resulted in a broadening and a conspicuous shift towards lower energy in the optical phenomena as the degree of buckling increased. Therefore, it can be concluded that buckling serves as an additional parameter for enhancing the performance of GaP nanosheets in optoelectronic applications.

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Effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure: a density functional theory study

Idisi,

Benecha,

Mwakikunga

et al. 2024

J Comput Electron

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The formation of metal dichalcogenide heterostructures enables tailoring their properties for future optoelectronics and energy storage. The current paper focuses on the study of the effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure, using density functional theory electronic structure calculations. We find low cohesive energies/ per atom ($$0.0506 \to 0.0514$$ 0.0506 → 0.0514 eV) for all the various interlayer spacing configurations (1–5 Å) considered in this study, implying the feasibility of experimental realization. The Mulliken charge transfer analysis suggests negative to positive net charge ($$-0.12 \to 0.18$$ - 0.12 → 0.18 ) transfer for 1–3 Å threshold interlayer spacing, which implies acceptor and donor charge transfer configurations. The density of states of SnS2/graphene/SnS2 retains unoccupied states for all the interlayer spacing configurations, which can be attributed to localized exciton states and strong electronic coupling between the electrons within the heterostructure layers. We further find a strong optical response and localized electronic transport, which can pave the way for optoelectronic applications of this material heterostructure.

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DFT investigation of the electronic and optical properties of hexagonal MX₂/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures for photovoltaic solar cell application

Abstract: Using solar light we can directly generate renewable energies by using novel two-dimensional semiconductor materials. The green represents renewable energy, the grid part is a solar panel, and the two structures are semiconductor materials.

Cited by 12 publications

References 56 publications

Steep-Slope and Hysteresis-Free MoS2 Negative-Capacitance Transistors Using Single HfZrAlO Layer as Gate Dielectric

Steep-Slope and Hysteresis-Free MoS2 Negative-Capacitance Transistors Using Single HfZrAlO Layer as Gate Dielectric

The effects of buckling on the electronic, thermal, and optical features of a GaP nanosheet

Effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure: a density functional theory study

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DFT investigation of the electronic and optical properties of hexagonal MX2/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures for photovoltaic solar cell application

Abstract: Using solar light we can directly generate renewable energies by using novel two-dimensional semiconductor materials. The green represents renewable energy, the grid part is a solar panel, and the two structures are semiconductor materials.

Cited by 12 publications

References 56 publications

Steep-Slope and Hysteresis-Free MoS2 Negative-Capacitance Transistors Using Single HfZrAlO Layer as Gate Dielectric

Steep-Slope and Hysteresis-Free MoS2 Negative-Capacitance Transistors Using Single HfZrAlO Layer as Gate Dielectric

The effects of buckling on the electronic, thermal, and optical features of a GaP nanosheet

Effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure: a density functional theory study

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Product

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DFT investigation of the electronic and optical properties of hexagonal MX₂/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures for photovoltaic solar cell application