A Strong Two-Dimensional Semiconductorl-B4C with High Carrier Mobility

Using evolutionary search andfirst-principlescalculations, we predicted a novel 2D semiconductor B4C, denotedasl-B4C, which comprises a honeycomb-like BC layer connectedwith a B7cluster by the interlayer B-C bond. The high cohesiveenergy, dynamic stability, and excellent thermal stability demon-strate the high stability ofl-B4C and the high possibility for itsexperimental synthesis.l-B4C is even stronger than graphene interms of elastic constants, mechanical moduli, and ideal tensilestrength, indicating its high stiffness.l-B4C is predicted to be anindirect-gap semiconductor with a band gap of 0.543 eV, and it hashigh intrinsic carrier mobilities, i.e., 2.37x103cm2V-1s-1forelectrons and 2.14x103cm2V-1s-1for holes. In addition,l-B4Cexhibits a relatively high lattice thermal conductivity of 37.16 W/mK at room temperature. All these appealing properties render the2D layeredl-B4C a promising candidate for applications in nanoelectronic devices.

Automated summary

A novel 2D semiconductor, l-B4C, with high stability and stiffness, is predicted using evolutionary search and first-principles calculations, making it a promising candidate for nanoelectronic applications.