Duy Khanh Nguyen

Pnictogen impurities switch the magnetic anisotropy of Mn-doped WSTe monolayer systems.

Density functional theory (DFT) calculations were employed to investigate quaternary AlGaSi ₂ X ₆ (X = S, Se, Te) monolayers as two-dimensional semiconductors for photocatalytic and nanoelectronic applications.

Atomic model of the Fe-doped and Fe–N/Fe–O co-doped MoS ₂ systems toward CO, CO ₂ , NH ₃ adsorptions.

Doping a semiconductor SnI ₂ monolayer with pnictogen atoms is proposed to induce d ⁰ magnetism with tunable electronic properties and magnetic anisotropy.

Electronic properties of arsenene monolayer: (a) orbital-resolved band structure and (b) electron localization function.

Enhanced sensing characteristics of N doped and N, O co-doped MoS ₂ monolayers toward CO, CO ₂ , and NH ₃ gases.

Developing gas sensors that combine ultrahigh sensitivity, chemical selectivity, and rapid recovery is crucial for next-generation environmental and industrial monitoring technologies. Here, density functional theory is employed to unravel the structural, electronic, and interfacial mechanisms governing CO and CO₂ detection on pristine, single-doped, and AuB co-doped silicene/MoS₂ heterostructures. Phonon and formation-energy analyses confirm that AuB co-doping markedly enhances thermodynamic and dynamic stability while inducing a semiconductor-to-metal transition through hybridized Au d, B p, and Si p states near the Fermi level. The resulting metallic character enables efficient carrier delocalization and rapid electronic response. Adsorption, charge-density-difference, and periodic energy decomposition analyses reveal distinct interaction pathways: CO adsorption arises primarily from orbital hybridization between Au d and C p orbitals, whereas CO₂ binding is dominated by electrostatic attraction and B p-O p coupling. Balanced electrostatic and orbital components, together with moderate Pauli repulsion, ensure strong yet reversible adsorption, promoting fast charge transfer without surface trapping. The AuB co-doped interface achieves the highest performance, exhibiting charge transfer up to 0.0104e and recovery times as short as 0.050 ns, surpassing most reported two-dimensional sensors. These ultimate effects of Au-induced polarization and B-mediated electron acceptance establish a tunable electronic platform that simultaneously enhances sensitivity, selectivity, and reusability. This work provides atomistic insight into dopant-controlled interfacial chemistry and charts a rational pathway for designing multifunctional 2D heterostructure sensors with rapid, reliable, and energy-efficient gas detection.

Atomic model of CO, CO ₂ , and NH ₃ adsorption on the N-substituted SnS ₂ monolayer.

Atomic model of doping-engineered WS ₂ monolayers adsorbed CO, CO ₂ , and NH ₃ under an integrated DFT and machine learning framework.