2026/08/01 by Zhongjuan Han, Rong-Tian Pang, Wu Xiong +3
Physics and Astronomy · #cond-mat.mtrl-sci
7 pages, 4 figures
arxiv created 2026/08/01 · arxiv updated 2026/08/04
High-mobility p-type semiconductors are essential for advanced electronic devices but remain scarce. Here, using a hierarchical screening framework that combines first-principles calculations with Boltzmann transport theory, we identify MN2 (M= Mo and W) family as polar semiconductors with exceptionally high intrinsic hole mobilities. In particular, 1H-WN2 exhibits a room-temperature hole mobility exceeding 104~\mathrmcm2 V-1 s-1. This exceptional transport performance arises from the synergistic suppression of polar-optical-phonon and acoustic-phonon scattering, together with a reduced intervalley-scattering phase space induced by spin--valley locking. These effects arise from anomalously small Born effective charges, strong covalent N--N bonds, and orbital hybridization between N-2px/2py and W-5dxy/5dx2-y2 in the N2-dimer-based structure. Our results establish MoN2 and WN2 as a promising class of high-mobility polar semiconductors and introduce a crystal-structure-based strategy for concurrently suppressing multiple electron--phonon scattering channels, thereby revising design principles for high-mobility materials.