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 (10)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Electric Field Control of the LaAlO${}_3$/SrTiO${}_3$ Interface Ground State
• Highly crystalline 2D superconductors
• Superconductivity to 262 kelvin via catalyzed hydrogenation of yttrium at high pressures
• First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
• 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
• Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties

Cited by in corpus (3)

• Strain-tunable Dirac semimetal phase transition and emergent superconductivity in a borophane
• Quantifying the nonadiabaticity strength constant in recently discovered highly-compressed superconductors
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB${}_4$H; M=Be, Mg, Ca, Al)