High-Tcsuperconductivity in doped molecular superconductors ofK4B8-xMxH32(M = C, N) under high pressure

Stabilized and metallic light elements hydrides have provided a potential route to achieve the goal of room-temperature superconductors at moderate or ambient pressures. Here, we have performed systematic DFT theoretical calculations to examine the effects of different light elements C and N atoms doped in cubic K₄B₈H₃₂hydrides on the superconductivity at low pressures. As a result of various atoms substituting, we have found that metallic K₄B_{8-x}M_xH₃₂(M = C, N) hydrides are dynamically stable at 50 GPa, band structures and density of states (DOS) indicate that sizeableTccorrelates with a high B-H DOS at the Fermi level. With the increasing of B atoms in K₄B_{8-x}M_xH₃₂hydrides, the DOS values at Fermi level have been improved due to the delocalized electrons in B-H bonds, which result in strong electron-phonon coupling (EPC) interaction and increase theTcfrom 19.04 to 77.07 K for KC₂H₈and KB₂H₈at 50 GPa. The NH₄unit in stable K₄B₇NH₃₂hydrides has weakened the EPC and led to lowTcvalue of 21.47 K. Our results suggest the light elements hydrides KB₂H₈and K₄B₇CH₃₂could estimate highTcvalues at 50 GPa, and the boron hydrides would be potential candidates to design or modulate hydrides superconductors with highTcat moderate or ambient pressures.