2024/01/05 by Gurudayal Behera, Behera, Gurudayal, K. R. Balasubramaniam +3
Engineering · Physics and Astronomy · #Advanced Semiconductor Detectors and Materials #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Semiconductor Quantum Structures and Devices #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.2401.02648
openalex publication_date 2024/01/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
This study investigates the interfacial characteristics relevant to photovoltaic (PV) devices of the Group--V elemental 2D layers with Si. The surface passivation and carrier selectivity of the interface between α and β allotropes of arsenene, antimonene, and bismuthene monolayers with Si (100) and Si(111) were estimated via first--principles calculations. Amongst the various interface configurations studied, all of the Si(111)--based slabs and only a couple of the Si(100)--based slabs are found to be stable. Bader charge analysis reveals that charge transfer from/to the Si slab to (As)/from (Sb and Bi) in the 2D layer occurs, indicating a strong interaction between atoms across the interface. Comparing within the various configurations of a particular charge (electron or hole) selective layer, the structural distortion of the Si slab is the lowest for α--As/Si and β-Bi/Si. This translates as a lower surface density of states (DOS) in the band gap arising out of the Si slab when integrated with α--arsenene and β--bismuthene, implying better surface passivation. All-in-all, our analysis suggests α-As as the best candidate for a passivating electron selective layer, while β-Bi can be a promising candidate for a passivating hole selective layer.