AlBC with High Ambipolar Mobility Driven by a Unique B-C Framework.

The development of materials with high ambipolar mobility is pivotal for advancing multifunctional applications, yet such materials remain scarce. Presently, cubic boron arsenide (BAs) stands out as the premier ambipolar material, demonstrating an ambipolar mobility of ∼1600 cm V s at room temperature [ 2022, 377, 433 and 2022, 377, 437]. Herein, we illustrate that semiconducting AlBC, featuring a nonclathrate B-C framework in which a C atom bonds to the vertices of four distorted hexagonal antiprism B units via quasi-sp hybridization, is predicted to possess ambipolar carrier transport behavior. Its ambipolar mobility can reach up to ∼2095 cm V s. The hole transport originates from the C p orbitals that trap the electrons of Al atoms at the valence band maximum, forming a C-Al-C hole channel along the -axis direction, whereas electron transport stems from the π electrons in B units. For AlBC, polar optical phonon scattering serves as the primary mechanism limiting mobility. Additionally, it displays a high absorption coefficient (10 cm) in the visible spectrum. These appealing properties make AlBC a highly promising environmentally friendly semiconductor for applications in electronics and photovoltaic devices.