Engineering Van der Waals Heterostructures of Layered Dirac Materials for meV-Scale Quantum Sensing

Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors has important applications not only of interest for fundamental physics, such as the detection of astronomical phenomena and light dark matter, but also for quantum information, such as single photon detectors for quantum key distribution. Current sensing and detection schemes often use single-phase detectors, such as superconductors or narrow band gap semiconductors. These detector targets face challenges in differentiating between signals that come from impinging particles of interest and those from inherent quasiparticles, such as phonons and magnons, requiring operation at extreme cryogenic temperatures.<br/><br/>Heterostructures of layered massive Dirac materials offer a novel pathway to selective detection of impinging particles that can operate at more realistic temperature scales for scalable quantum sensing technology. In our scheme, by engineering interfacial orbital hybridization in van der Waals heterostructures of Dirac materials, interlayer charge transfer is promoted only for pre-selected types of impinging particles based on their dispersion relations (i.e. specific quantum mechanically allowed combinations of energy and momentum transfer). Here we present first-principles density functional theory calculations on exemplar heterostructures of the layered Dirac materials ZrTe₅ and HfTe₅ as a proof-of-principle of this novel quantum sensing scheme. As massive Dirac materials with narrow band gaps and strain-sensitive band structures, ZrTe₅ and HfTe₅ are ideal testbeds for detection of meV-scale absorption and scattering events. We demonstrate that the electronic structure of these heterostructures exhibits a promising distribution of regions of single-layer and hybridized interlayer orbital character necessary for selective interlayer charge transfer. We examine the effects of strain and layer number for tuning hybridization in the electronic structure and the type of impinging particle that may be detected. We suggest that by exploiting hybridization in heterostructures of Dirac materials, it is possible to construct “dispersion filters” for next-generation quantum sensors.<br/><br/>This work was supported by the U.S. DOE NNSA under Contract No. 89233218CNA000001. It was supported by the LANL LDRD Program, and in part by the Center for Integrated Nanotechnologies, a DOE BES user facility, in partnership with the LANL Institutional Computing Program for computational resources. Additional computations were performed at the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231 using NERSC award ERCAP0020494. LA-UR-23-31768