An Ab-initio Study of the Electronic and Optical Properties of 3d Transition Metals doped Germanene

Authors

  • Khan Ahmad Anas  Department of Physics, Shibli National College, Azamgarh, U.P, India
  • S. Tahir Husen  Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research, VBSPU Jaunpur, U.P, India
  • Sachin Rai  Department of Mathematics, Shibli National College, Azamgarh, U.P, India
  • Mohammad Imran Aziz  
  • Nafis Ahmad  

Keywords:

Germanene, Transition metal doped Germanene, Density Functional Theory

Abstract

Density Functional Theory (DFT) computations have been used to look into the electrical and optical characteristics of 3D Germanene sheets doped with transition metals (TM). Recent years have seen a major increase in interest in germanene, a two-dimensional allotrope of germanium, due to its potential use in electrical and optoelectronic devices. The effect of doping Germanene with several 3d TMs, such as titanium (Ti), vanadium (V), chromium (Cr), manganese (Mn), iron (Fe), cobalt (Co), nickel (Ni), and copper (Cu), on its structural, electrical, and optical properties is examined in this paper. In order to comprehend the structural stability and geometry of the systems, we first tune the lattice parameters and atomic locations of the doped Germanene sheets. To further evaluate the alteration of electronic characteristics brought on by TM doping, we compute the electronic band structures, density of states, and charge density distributions. Our findings point to major changes in the electronic band structures that have resulted in the creation of novel electronic states within the band gap and point to possible semiconductor device applications. In addition, we investigate the complicated dielectric function, refractive index, and absorption spectra of TM-doped Germanene. When compared to pure Germanene, the optical properties show significant changes. This suggests that the material's optical response can be tuned, which is important for optoelectronic devices like photodetectors and modulators.

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International Journal of Scientific Research in Science and Technology

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Published

2023-10-30

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Volume 10, Issue 5, September-October-2023

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[1]
Khan Ahmad Anas, S. Tahir Husen, Sachin Rai, Mohammad Imran Aziz, Nafis Ahmad "An Ab-initio Study of the Electronic and Optical Properties of 3d Transition Metals doped Germanene" International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011,Volume 10, Issue 5, pp.205-213, September-October-2023.