First-Principles and Machine Learning Investigation of the Structural and Optoelectronic Properties of Dodecaphenylyne: A Novel Carbon Allotrope

2025/06/02 by K. A. L. Lima, Lima, Kleuton A. L., José A.S. Laranjeira +11 · 2 citations
Materials Science · #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2506.02218

openalex publication_date 2025/06/02 · openalex created_date 2025/10/14 · openalex updated_date 2026/07/28

Abstract

We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were evaluated using density functional theory and a machine learning interatomic potential trained explicitly for this material. The formation energy of -7.98 eV/atom indicates high thermodynamic stability, further supported by the absence of imaginary phonon modes and the preservation of structural integrity up to 1000 K in ab initio molecular dynamics simulations. Mechanical analysis reveals high in-plane stiffness with directional dependence: Young's modulus values of 469.09 GPa and 600.41 GPa along the x and y directions, respectively. Electronic band structure and projected density of states analyses confirm the DP semiconducting character. Calculations of carrier mobility using the deformation potential theory reveal pronounced anisotropy, with maximum values reaching up to 30.6 × 10⁴ cm²/V⋅s (electrons, e) and 8.4 × 10⁴ cm²/V⋅s (holes, h), much higher than the observed for other 2D materials. DP also exhibits anisotropic optical absorption in the visible and ultraviolet spectrum, highlighting its potential for optoelectronic applications.

Citations

• First-Principles and Machine Learning Insights into the Design of DOTT-Carbon and its Lithium-Ion Storage Capacity
• Scalable Synthesis and Characterization of Multilayer γ-Graphyne, New Carbon Crystals with a Small Direct Band Gap
• Irida-Graphene: A New 2D Carbon Allotrope
• The MLIP package: Moment Tensor Potentials with MPI and Active Learning
• First principles phonon calculations in materials science
• The electronic properties of graphene
• Electric Field Effect in Atomically Thin Carbon Films
• Generalized Gradient Approximation Made Simple
• Fast Parallel Algorithms for Short-Range Molecular Dynamics
• A Relativistic Equation for Bound-State Problems

Cited by

• A Three-Dimensional Dodecaphenylyne-Derived Carbon Allotrope with Anisotropic and Auxetic-Like Mechanical Behavior
• Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility

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