Absence of sizable superconductivity in hydrogen boride: A first principles study

Abstract

The recently synthesized hydrogen boride monolayer in the Cmmm phase is a promising super-conductor due to its similarity to MgB2 and the large hydrogen content in its structure. Making use of first-principles calculations based on density functional theory, we study its electronic, vibrational,and superconducting properties and conclude that, despite the expectations, hydrogen boride does not have a sizable superconducting critical temperature. The presence of hydrogen in the system alters the boron-boron bonding, weakening the electron-phonon interaction. We have studied the effect of enhancing the critical temperature by doping the system, but the inclusion of electrons or holes reveals ineffective. We attribute the small critical temperature of this system to the vanishing hydrogen character of the states at the Fermi level, which are dominated by boron p states. Our results determine that a large proportion of hydrogen-like states are needed at the Fermi level to attain a large superconducting critical temperature in hydrogenated monolayers.

References in corpus (23)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Conventional superconductivity at 203 K at high pressures
• Superconductivity at 250 K in lanthanum hydride under high pressures
• Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures
• Electric Field Control of the LaAlO${}_3$/SrTiO${}_3$ Interface Ground State
• Superconductivity of MgB2: Covalent Bonds Driven Metallic
• Highly crystalline 2D superconductors
• Giant anharmonicity and non-linear electron-phonon coupling in MgB${}_2$; A combined first-principles calculations and neutron scattering study
• Metallic ground state in an ion-gated two-dimensional superconductor
• Prediction of phonon-mediated superconductivity in borophene
• Superconductivity at 253 K in lanthanum-yttrium ternary hydrides
• Superconductivity to 262 kelvin via catalyzed hydrogenation of yttrium at high pressures
• Doped graphane: a prototype high-Tc electron-phonon superconductor
• First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
• Hydrogen-induced high-temperature superconductivity in two-dimensional materials: Example of hydrogenated monolayer MgB${}_2$
• Strong correlation between bonding network and critical temperature in hydrogen-based superconductors
• Graphene as a Prototype Crystalline Membrane
• Electrochemical doping of few layer ZrNCl from first-principles: electronic and structural properties in field-effect configuration
• Anharmonic effects in MgB2? A comparative inelastic X-ray scattering and Raman study
• Electrostatic- and Parallel Magnetic Field- Tuned Two Dimensional Superconductor-Insulator Transitions
• Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties

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