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    Ajab Khan
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    In this chapter, the author investigates the structural, electronic, and photocatalytic properties of monolayers of MX2 materials (where M is Hf or Zr and X is S or Se) using density functional theory. The band structure analysis shows that these materials are semiconductors with indirect bandgaps. The bandgap decreases with both compressive and tensile strain. However, the bandgaps of HfSe2, HfS2, ZrS2, and ZrSe2 are too small, between 0.8-1.2 eV, for effective photocatalysis which requires a minimum bandgap of 1.23 eV. Therefore, while these findings open up applications for

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    In this chapter, the author investigates the structural, electronic, and photocatalytic properties of monolayers of MX2 materials (where M is Hf or Zr and X is S or Se) using density functional theory. The band structure analysis shows that these materials are semiconductors with indirect bandgaps. The bandgap decreases with both compressive and tensile strain. However, the bandgaps of HfSe2, HfS2, ZrS2, and ZrSe2 are too small, between 0.8-1.2 eV, for effective photocatalysis which requires a minimum bandgap of 1.23 eV. Therefore, while these findings open up applications for

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    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
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    24 views1 page

    Chapter 5 Unplagerised

    Uploaded by

    Ajab Khan
    In this chapter, the author investigates the structural, electronic, and photocatalytic properties of monolayers of MX2 materials (where M is Hf or Zr and X is S or Se) using density functional theory. The band structure analysis shows that these materials are semiconductors with indirect bandgaps. The bandgap decreases with both compressive and tensile strain. However, the bandgaps of HfSe2, HfS2, ZrS2, and ZrSe2 are too small, between 0.8-1.2 eV, for effective photocatalysis which requires a minimum bandgap of 1.23 eV. Therefore, while these findings open up applications for

    Copyright:

    © All Rights Reserved
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    of 1

    Chapter 5

    Conclusions
    In present research work, the density functional theory has been used to investigate

    the structural, electronic and photocatalytic properties of monolayers MX2 = [M= Hf, Zr and

    X= S,Se] using quantum espresso. The electronic band structure reveals that these materials

    are semiconductor with indirect band gap nature. The band gap of MX 2 = [M= Hf, Zr and X=

    S,Se] compounds decreases by applying of compressive strain as well as by applying tensile

    strain. From the partial density of states (PDOS), the maximum contribution in the valence

    band is due to px state while dxy-state of MX2 = [M= Hf, Zr and X= S,Se] are dominated in the

    conduction band. For the photo catalysis these materials MX 2 = [M= Hf, Zr and X= S,Se] are

    very poor candidates because the band gaps for HfSe 2 is 1.2 eV, HfSe2 , 0.85 eV, ZrS2 1.10

    eV, and ZrSe2 0.80 eV respectively. As it is clear that the for the photo catalysis minimum

    band gap is 1.23 eV (Redox potential) so due to this reason we cannot use these materials for

    photo catalysis. These findings open up the pathway for next generation of electronic device

    applications of the understudy compounds and not for photo catalysis.

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