%0 Journal Article
%T High-Tcsuperconductivity in doped molecular superconductors of K4B8-xMxH32(M = C, N) under high pressure.
%A Sun W
%A Li S
%A Li X
%A Ouyang T
%A Liu K
%A Mu D
%A Lu C
%A Peng F
%J J Phys Condens Matter
%V 0
%N 0
%D 2024 Jul 2
%M 38955332
%F 2.745
%R 10.1088/1361-648X/ad5e2d
%X 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 K4B8-xMxH32(M = C, N) hydrides are dynamically stable at 50 GPa, band structures and density of states indicate that sizeableTccorrelates with a high B-H density of states at the Fermi level. With the increasing of B atoms in K4B8-xMxH32hydrides, the density of states 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 low Tc value 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.