2024
DOI: 10.1007/s00894-024-05880-w
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Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms

Zenan Huang,
Ying Wang,
Congrui Wang
et al.

Abstract: First-principle calculations of intrinsic and lithium-doped black phosphazene systems based on the CASTEP block of Materials Studio software were performed to study the structural stability and changes in the optoelectronic properties of the systems under different uniaxial tensile deformations, which showed that lithium doping caused the black phosphazene system to show metallicity from a direct bandgap semiconductor, and the structural stability of the doped system decreased with the increase of the tensile … Show more

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