<p>The 2H-phase of monolayer vanadium diselenide (VSe<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation>) has recently emerged as a very intriguing material in spintronics due to its intrinsic ferromagnetism with semiconducting properties. In the present work, first-principles based calculations have been employed to systematically study the electronic, magnetic, and optical behaviour of 2D VSe<InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation> for investigating the impact of different external excitations such as strain, electric field, and pressure on the material. Specifically, the magnetic moment, band gap, Curie temperature (T<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq3.gif" Format="GIF" Height="8" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_c\)</EquationSource> </InlineEquation>), and absorption coefficient could be modulated, as the states near the Fermi level are mainly contributed by the in-plane atomic orbitals. The presence of different electronic phases in 2D VSe<InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation> can be modulated from semiconductor to half-metal and even normal metal under the influence of external stimuli. Furthermore, the in-plane biaxial strain can effectively tune the T<InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq3.gif" Format="GIF" Height="8" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_c\)</EquationSource> </InlineEquation> and attains a maximum value of 354K at <InlineEquation ID="IEq6"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq6.gif" Format="GIF" Height="12" Rendition="HTML" Resolution="72" Type="Linedraw" Width="18" /> </InlineMediaObject> <EquationSource Format="TEX">\(\eta _b\)</EquationSource> </InlineEquation> = 6%. The maximum observed absorption coefficient is found to be 5.05 <InlineEquation ID="IEq7"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq7.gif" Format="GIF" Height="13" Rendition="HTML" Resolution="72" Type="Linedraw" Width="19" /> </InlineMediaObject> <EquationSource Format="TEX">\(\times\)</EquationSource> </InlineEquation> 10<InlineEquation ID="IEq8"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq8.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(^5\)</EquationSource> </InlineEquation> cm<InlineEquation ID="IEq9"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq9.gif" Format="GIF" Height="11" Rendition="HTML" Resolution="72" Type="Linedraw" Width="18" /> </InlineMediaObject> <EquationSource Format="TEX">\(^{-1}\)</EquationSource> </InlineEquation> (at 1.4 eV) under the applied pressure of 30 GPa, indicating that the VSe<InlineEquation ID="IEq10"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation> exhibits strong light absorption in the visible region. The unique combination of electronic phases, robust ferromagnetism, and optical activity makes the 2H-VSe<InlineEquation ID="IEq11"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_10653_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation> a suitable candidate for flexible electronic, optoelectronic, and spintronic applications.</p>

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Interplay of electronic and magnetic phase modulation in a spin-polarised nanomagnet

  • Subhasmita Kar,
  • Neelam Gupta,
  • Debangsu Roy,
  • Soumya Jyoti Ray

摘要

The 2H-phase of monolayer vanadium diselenide (VSe \(_2\) ) has recently emerged as a very intriguing material in spintronics due to its intrinsic ferromagnetism with semiconducting properties. In the present work, first-principles based calculations have been employed to systematically study the electronic, magnetic, and optical behaviour of 2D VSe \(_2\) for investigating the impact of different external excitations such as strain, electric field, and pressure on the material. Specifically, the magnetic moment, band gap, Curie temperature (T \(_c\) ), and absorption coefficient could be modulated, as the states near the Fermi level are mainly contributed by the in-plane atomic orbitals. The presence of different electronic phases in 2D VSe \(_2\) can be modulated from semiconductor to half-metal and even normal metal under the influence of external stimuli. Furthermore, the in-plane biaxial strain can effectively tune the T \(_c\) and attains a maximum value of 354K at \(\eta _b\) = 6%. The maximum observed absorption coefficient is found to be 5.05 \(\times\) 10 \(^5\) cm \(^{-1}\) (at 1.4 eV) under the applied pressure of 30 GPa, indicating that the VSe \(_2\) exhibits strong light absorption in the visible region. The unique combination of electronic phases, robust ferromagnetism, and optical activity makes the 2H-VSe \(_2\) a suitable candidate for flexible electronic, optoelectronic, and spintronic applications.