Interfacing Boron Monophosphide with Molybdenum Disulfide for an Ultrahigh Performance in Thermoelectrics, Two-Dimensional Excitonic Solar Cells, and Nanopiezotronics

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Abstract
Stable ultrathin 2D van der Waals (vdW) heterobilayer, based on the recently synthesized boron monophosphide (BP) and the widely studied molybdenum disulphide (MoS2), has been systematically explored for the conversion of waste heat, solar energy and nanomechanical energy into electricity. It shows a gigantic figure of merit (ZT) > 12 (4) for p (n)-type doping at 800 K, which is the highest ever reported till date. At room temperature (300 K), ZT reaches 1.1 (0.3) for p(n)-type doping which is comparable to experimentally measured ZT=1.1 on PbTe-PbSnS2 nanocomposite at 300 K. While it outweighs the Cu2Se-CuInSe2 nanocomposite (ZT=2.6 at 850 K) and the theoretically calculated ZT = 7 at 600 K on silver halides. Lattice thermal conductivity (κ_l ~ 49 Wm-1K-1) calculated at room temperature is lesser than that of black phosphorene (78 Wm-1K-1) and arsenene (61 Wm-1K-1). The nearly matched lattice constants in the commensurate lattices of the constituent monolayers helps to preserve the direct band gap at the K point in the type II vdW heterobilayer of MoS2/BP, where BP and MoS2 serve as donor and acceptor materials respectively. An ultrahigh carrier mobility ~ 20 × 103 cm2V-1s-1 is found, which exceeds that of previously reported transition metal dichalcogenide based vdW heterostructures. The exciton binding energy (0.5 eV) is close to that of MoS2 (0.54 eV) and C3N4 (0.33 eV) single layers. The calculated power conversion efficiency (PCE) in monolayer MoS2/BP heterobilayer exceeds 20%. It surpasses the efficiency in MoS2/p-Si heterojunction solar cells (5.23%) and competes with the theoretically calculated ones, listed in the manuscript. Furthermore, high optical absorbance (~105 cm-1) of visible light and small conduction band offset (0.13 eV) makes MoS2/BP very promising in 2D excitonic solar cells. Out-of-plane piezoelectric strain coefficient, d_33 ~ 3.16 pm/V, is found to be enhanced four-fold (~14.3 pm/V) upon applying 7% vertical compressive strain on the heterobilayer, which corresponds to ~1 kBar of hydrostatic pressure. Such a high out-of-plane piezoelectric coefficient, which can tune top-gating effects in ultrathin 2D nanopiezotronics, is a relatively new finding. As BP has been synthesized recently, experimental realization of the multifunctional, versatile MoS2/BP heterostructure would be highly feasible.
Funding Information
  • Council of Scientific and Industrial Research (09/1129(0007)/2017-EMR-I)
  • Department of Science and Technology, Ministry of Science and Technology (SR/NM/NS-1125/2016)

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