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This research explores how different shapes and sizes of aluminum phosphide nanoparticles affect their properties.

January 23, 2026Crystals1 citationsOpen Access

Structure-Related Properties in AlP Nanoparticles Across One- and Two-Dimensional Architectures

FMFotios I. MichosUniversity of Patras CPChristina PapaspiropoulouUniversity of Patras NANikos Aravantinos-ZafirisIonian University

Key Points

This research explores how different shapes and sizes of aluminum phosphide nanoparticles affect their properties.
Utilized density functional theory (DFT) and time-dependent DFT (TD-DFT) to analyze properties.
Constructed one-dimensional and two-dimensional AlP nanostructures from cubic-like building blocks.
Computed optical absorption and infrared vibrational spectra for analysis.
Performed binding energy and HOMO-UMO gap evaluations to assess stability.
Found that 2D architectures show red-shifted absorption and enhanced vibrational polarizability.
Identified that elongated structures result in blue-shifted optical responses and stiffer frameworks.
Demonstrated that stability increases with size, dimensionality, and structural topology.

Abstract

A systematic density functional theory (DFT) and time-dependent DFT (TD-DFT) investigation of aluminum phosphide (AlxPx) nanoparticles with diverse dimensionalities and geometries is presented. Starting from a cubic-like Al4P4 building block, a series of one-dimensional (1D) elongated, two-dimensional (2D) exotic, and extended sheet-like nanostructures was constructed, enabling a unified structure–property analysis across size and topology. Optical absorption and infrared (IR) vibrational spectra were computed and correlated with geometric motifs, revealing pronounced shape-dependent tunability. Compact and highly interconnected 2D architectures exhibit red-shifted absorption and enhanced vibrational polarizability, whereas elongated or low-connectivity motifs lead to blue-shifted optical responses and stiffer vibrational frameworks. Benchmark comparisons indicate that CAM-B3LYP excitation energies closely reproduce reference EOM-CCSD trends for the lowest singlet states. Binding energy and HOMO-UMO gap analyses confirm increasing thermodynamic stability with size and dimensionality, alongside topology-driven electronic modulation. These findings establish AlP nanostructures as highly tunable platforms for optoelectronic and vibrationally active applications.

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