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Field-effect transistors (FETs) are integral to electronic circuits and distinguished by their three-terminal setup: the gate, drain, and source. These transistors operate as unipolar devices, which utilize either electrons or holes as charge carriers, in contrast to bipolar transistors, which use both types of carriers. The primary function of the FET is to modulate the flow of these carriers from the source to the drain through a channel. The voltage difference between the gate and source...
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Electric field effect on clusters for applications in MOSFETs and DSSCs: a DFT study.

Shilpa Kashyap1, Kriti Batra2

  • 1University School of Basic and Applied Sciences, Guru Gobind Singh Indraprastha University, Dwarka Sector-16 C, New Delhi, 110078, India.

Journal of Molecular Modeling
|November 15, 2023
PubMed
Summary

This study explores hafnium titanium oxide (HfTiO) clusters, finding that electric fields enhance their properties for applications in electronics and solar cells. The research identifies specific stable HfTiO clusters suitable for these advanced technological uses.

Keywords:
ClustersDFTDSSCElectric fieldNon-linear optical (NLO) propertiesUV-VIS absorption spectra

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Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Solid-state physics

Background:

  • Hafnium titanium oxide (HfTiO) thin films are crucial for optoelectronic and photovoltaic devices.
  • Understanding cluster properties under external stimuli is key to optimizing material performance.

Purpose of the Study:

  • Investigate the structural, electronic, optical, and spectral properties of HfTiO clusters.
  • Examine the influence of external electric fields on these properties.
  • Determine the effect of varying Hf:Ti ratios on cluster stability and characteristics.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Hybrid B3LYP functional with LANL2DZ basis set used for ground state optimization and frequency calculations.
  • Time-dependent DFT formalism applied for excited state calculations (50 states).
  • Gaussian 16 software package utilized for the computational study.

Main Results:

  • HfTiO clusters, particularly Hf2TiO and HfTiO2, exhibit high stability and binding energy.
  • External electric fields decrease the HOMO-LUMO gap but increase dipole moment, polarizability, and dielectric constant.
  • Electric field application enhances cluster reactivity, suggesting suitability for electrocatalysis.
  • UV-VIS spectra show red-shifts under electric fields, enabling tuning from UV to visible regions.

Conclusions:

  • Stable HfTiO clusters can be engineered using electric fields for enhanced electronic and optical properties.
  • These modified clusters show promise for applications in metal oxide semiconductor field-effect transistors (MOSFETs) and dye-sensitized solar cells (DSSCs).
  • The study highlights the potential of electric field manipulation for tailoring HfTiO cluster performance in advanced devices.