Matches in SemOpenAlex for { <https://semopenalex.org/work/W4289260242> ?p ?o ?g. }
- W4289260242 abstract "Tuning the electronic structure of materials, and thus their electronic, transport, and optical properties, is of fundamental importance for materials design and optimization. Although alloying is a well-established method for engineering the band gap of semiconductors, strain engineering has emerged as a promising approach to selective tuning of band-edge states. Using a combined density functional theory and $GW$ approach, we show that the highly directional intralayer and interlayer couplings, together with the unusual stereoelectronic effects of the Sn $5s$ lone pair in ensuremath{alpha}-SnO, may be exploited to tune, in addition to the band gap, the valence and conduction band-edge states selectively using in-plane and/or out-of-plane strains. Whereas the uniaxial strain along the lattice $c$ direction primarily affects the position of the conduction band edge, the valence band edge is very sensitive to the biaxial $ab$ strain. We also establish a strain electronic phase diagram of ensuremath{alpha}-SnO, including the insulator--metal phase transition boundary. It is predicted that a compressive biaxial strain of about 3% or an isotropic pressure of 5 GPa can trigger an insulator--metal transition. The quasiparticle band gap can be widely tuned from 0 to more than 2.0 eV with moderate strains." @default.
- W4289260242 created "2022-08-01" @default.
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- W4289260242 date "2022-08-01" @default.
- W4289260242 modified "2023-10-16" @default.
- W4289260242 title "Exploiting the stereoelectronic effects for selective tuning of band edge states of α-SnO: <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> quasiparticle calculations" @default.
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- W4289260242 doi "https://doi.org/10.1103/physrevb.106.085201" @default.
- W4289260242 hasPublicationYear "2022" @default.
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