DFT Investigation of 2D MoSiGeN₄/MoSe₂ Heterostructures with High Carrier Mobility: Implications for High-Performance Ultrathin Solar Cells

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(20), P. 23907 - 23916

Published: Oct. 11, 2024

In this study, we developed a Janus MoSiGeN4/MoSe2 van der Waals (vdW) heterostructure and explored its potential for high-performance ultrathin solar cells using the density functional theory (DFT). The structural asymmetry of MoSiGeN4 monolayer facilitates distinct Si–Se Ge–Se interfacial contacts, both exhibiting robust thermal stability. Notably, featuring contact interface displays type-II band alignment characterized by conduction minimum (CBM) residing in layer valence maximum (VBM) MoSe2 layer. This spatial separation CBM VBM promotes efficient electron–hole reduces recombination rates, further enhanced favorable internal electric field. also demonstrates optimized carrier mobilities exceeding 1 × 103 cm2 V–1 s–1 improved sunlight absorption compared to individual monolayers. Assuming 100% external quantum efficiency, estimated power conversion efficiency (PCE) reaches approximately 20%, attributed minimal offset (CBO). Additionally, our investigations into strain effects indicate that tensile out-of-plane optimally tunes PCE modulating CBO. Our findings suggest with holds significant promise provides valuable theoretical insights advancement next-generation photovoltaic technologies.

Language: Английский

Raman activity, piezoelectric response, and carrier mobility in two-dimensional Janus TiGeZ3H (Z= N, P, As) …

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 187, P. 109102 - 109102

Published: Nov. 19, 2024

Language: Английский