BAs/BlueP van der Waals heterostructures for photovoltaic and thermoelectric applications

The advancement of novel energy materials, encompassing photovoltaic and thermoelectric materials , assumes paramount significance in ameliorating the energy crisis and proactively combating climate change. The BAs/BlueP van der Waals heterostructure (vdWH), characterized by its outstanding optical absorption properties, high power conversion efficiency (PCE), and excellent thermoelectric performance, offers novel insights into the advancement of materials for photonic and thermoelectric applications. We have engineered a vdWH by combining BAs and BlueP, and conducted a comprehensive investigation of its electronic, optical, and thermoelectric properties. The BAs/BlueP vdWH demonstrates excellent thermodynamic and kinetic stability with type I band alignment, facilitating rapid interlayer electron-hole recombination. The remarkable optical absorption capability within the visible and ultraviolet (UV) spectral regions, coupled with an outstanding power conversion efficiency reaching up to 22.35 % under strain, firmly establishes the potential for utilization in photovoltaic conversion applications. At 1000 K, the significant ZT value (1.25) and high thermoelectric conversion efficiency (19.45 %) provide the theoretical foundation for its application in the field of thermoelectrics. • BAs/BlueP vdWH exhibits type-I band alignment. • The PCE of BAs/BlueP vdWH under strain reaches up to 22.35 %. • The thermoelectric merit of BAs/BlueP vdWH can reach 1.25 at 1000K. • BAs/BlueP vdWH has great application potential in both photovoltaic and thermoelectric fields.