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@ARTICLE{Beida:1038087,
      author       = {Beida, Wejdan and Şaşıoğlu, E. and Tas, M. and
                      Friedrich, C. and Blügel, S. and Mertig, I. and Galanakis,
                      I.},
      title        = {{C}orrelation effects in two-dimensional {M} {X} 2 and {M}
                      {A} 2 {Z} 4 ( {M} = {N}b , {T}a ; {X} = {S} , {S}e , {T}e ;
                      {A} = {S}i , {G}e ; {Z} = {N} , {P} ) cold metals:
                      {I}mplications for device applications},
      journal      = {Physical review materials},
      volume       = {9},
      number       = {1},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2025-01134},
      pages        = {014006},
      year         = {2025},
      abstract     = {Cold metals, characterized by their distinctive band
                      structures, hold promise for innovative electronic devices
                      such as tunnel diodes with negative differential resistance
                      (NDR) effect and field-effect transistors (FETs) with sub-60
                      mV/dec subthreshold swing (SS). In this study, we employ the
                      𝐺⁡𝑊 approximation and HSE06 hybrid functional to
                      investigate the correlation effects on the electronic band
                      structure of two-dimensional cold metallic materials,
                      specifically focusing on 𝑀⁢𝑋2 and
                      𝑀⁢𝐴2⁢𝑍4 (𝑀=Nb, Ta; 𝑋=S, Se, Te; 𝐴=Si,
                      Ge; 𝑍=N, P) compounds in 1H structure. These materials
                      exhibit a unique band structure with an isolated metallic
                      band around the Fermi energy, denoted as 𝑊m, as well as
                      two energy gaps: the internal gap 𝐸Ig below the Fermi
                      level and the external gap 𝐸Eg above the Fermi level.
                      These three electronic structure parameters play a decisive
                      role in determining the current-voltage (𝐼−𝑉)
                      characteristics of tunnel diodes, the nature of the NDR
                      effect, and the transfer characteristics and SS value of
                      FETs. Our calculations reveal that both 𝐺⁡𝑊 and
                      HSE06 methods yield consistent electronic structure
                      properties for all studied compounds. We observed a
                      consistent increase in both internal and external band gaps,
                      as well as metallic bandwidths, across all pn-type cold
                      metal systems. Notably, the internal band gap 𝐸Ig
                      exhibits the most substantial enhancement, highlighting the
                      sensitivity of these materials to correlation effects. In
                      contrast, the changes in the metallic bandwidth 𝑊m and
                      external band gap 𝐸Eg are relatively modest. These
                      findings offer valuable insights for designing and
                      optimizing cold metal-based devices. Materials like
                      NbSi2⁢N4, NbGe2⁢N4, and TaSi2⁢N4 show particular
                      promise for high-performance NDR tunnel diodes and sub-60
                      mV/dec SS FETs.},
      cin          = {PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521) / Pilotprojekt zur
                      Entwicklung eines palästinensisch-deutschen Forschungs- und
                      Promotionsprogramms 'Palestinian-German Science Bridge'
                      (01DH16027) / SFB 1238 C01 - Strukturinversionsasymmetrische
                      Materie und Spin-Orbit-Phänomene mittels ab initio (C01)
                      (319898210)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(BMBF)01DH16027 /
                      G:(GEPRIS)319898210},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001415306300002},
      doi          = {10.1103/PhysRevMaterials.9.014006},
      url          = {https://juser.fz-juelich.de/record/1038087},
}