Tunable n/p-type semiconductors in 1:1 alloyed graphene, silicene, and germanene monolayers: A DFT study for flexible electronics

R Flores-Cruz and M Arteaga-Varela and AD Herrrera-Carbajal and OA Domínguez-Ramírez and V Rodríguez-Lugo, PHYSICA B-CONDENSED MATTER, 715, 417637 (2025).

DOI: 10.1016/j.physb.2025.417637

In this work, the electrical and mechanical properties of graphene, silicene, and germanene were systematically investigated using Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) framework.1 The study encompassed pristine monolayers as well as 1:1 alloyed systems, incorporating boron and phosphorus as dopants, and additionally silicon and germanium in the case of graphene. The electronic analysis revealed that phosphorus alloying induces n-type semiconducting behavior, whereas boron leads to p-type behavior across all host materials. Moreover, the different materials were grouped according to their type of semiconduction and their Young's modulus. Alloying graphene with silicon or germanium resulted in electronic characteristics consistent with those of intrinsic semiconductors, indicating their suitability for potential electronic applications. A model was developed based on the valence electron count and the number of free carriers per unit cell, providing a clear and physically grounded explanation for the semiconducting behavior observed in the alloyed 2D systems.

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