First principles calculations of charge shift photocurrent in vdWs slide double layered 2D h-BN and β-GeS homostructures. (October 2022)

• Record Type: Journal Article
• Authors: Kaner, Ngeywo Tolbert; Wei, Yadong; Raza, Ali; Yang, Jianqun; Li, Xingji; Li, Weiqi; Jiang, YongYuan; Tian, Wei Quan
• Is Part Of: Journal of physics and chemistry of solids. Volume 169(2022)
• Publication Date: 2022-10
• Subjects: Shift photocurrent -- 2D vdW homostructures -- h-BN -- β-GeS -- First-principles; SPC Shift photocurrent -- BPVE Bulk photovoltaic effect -- vdWs van der Waals; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2022.110887
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: Shift photovoltaic current (SPC) in polar non-centrosymmetric materials has recently emerged as a promising candidate for the next generation photovoltaic devices in which Shockley-Queisser limits are fully overcome. Here, we apply first-principles calculations to predict colossal SPC in the slide bilayers of 2D h -BN and β-GeS vdW homostructures. The large SPC in slide bilayers h -BN and β-GeS reaches 49.3 μAV −2 and 130 μ μAV −2, respectively, in the ultra-violet (UV) region. Increasing the number of layers is further implemented to tune the band structure of the two homostructures. Consequently, giant SPC peaks about 3 times larger than those of the bilayers are predicted at photon energies of 7.40 eV and 5.95 eV in the 5-layers of h -BN and β-GeS, respectively. The two homostructures are thus promising building blocks for next-generation photovoltaic devices. These findings also suggest layering as a possible convenient approach to enhancing and also tuning the SPC output in thin layered materials. Graphical abstract: Bi- and few-layered homostructures of h -BN and β-GeS are possible excellent candidate materials for generation of strong BPVE, essential in design and performance improvement of efficient solar energy conversion and photodetection. Image 1 Highlights: The AB stacked bilayers of h -BN, and β-GeS homostructures host large tunable shift photocurrent in the ultraviolet range. Increasing of the number of layers of h -BN, and β-GeS homostructures results in magnitude enhancement as well as direct change of shift photocurrent. Thiswork opens a pathway for experimental verification, and exploring of efficient photovoltaic devices via BPVE based on current homostructures and similar materials.