Uncovering compounds with promising piezoresistive properties via high-throughput first-principles survey

We provide here a first-principles based framework for evaluating the piezoresistive gauge factor and coefficients of crystalline materials. Selecting ∼600 groundstate structures with bandgaps ≥ 1.0 eV from the Materials Project database, covering cubic, tetragonal and orthorhombic systems, we evaluate their piezoresistive properties at 300 K and 900 K. Overall, we found that p-type doped crystals have higher propensity for positive gauge factors while n-type ones have equal likelihood of exhibiting either positive or negative gauge factors. Among structures considered promising, 10% possess longitudinal gauge factors whose magnitudes are above 100, i.e., |GFl_max| > 100, at room temperature. Structures with high compressibility also exhibit large longitudinal piezoresistive coefficient magnitudes. For cubic systems, several promising candidates exhibit the rock salt and fluorite structures, with gauge factor magnitudes ranging from 100 to 271, such as BaO, NiO, LiH and CaF2. Among those with high compressibility, such as Cs-based halides, BaCl2 and LiH, their piezoresistive coefficients (|πii_max|) range from 150 to 550 × 10−11 Pa−1 in magnitude. To attain breakthrough piezoresistive coefficients, extremely compressible layered materials with weak van der Waals interlayer interactions are required. For tetragonal systems, a significant number of promising candidates exhibit the Matlockite structure; Bi oxyhalides (BiClO, BiBrO and BiIO) have extremal |πii_max| up to 1390 × 10−11 Pa−1 along the c-direction. Likewise, the top orthorhombic performers are layered nitride-halides and oxy-halides; HfBrN displays a |πii_max| of 2674 × 10−11 Pa−1 at 300 K while that of ZrIN is 938 × 10−11 Pa−1 at 900 K. Our high-throughput computational framework lays the foundation for design of novel crystalline piezoresistive materials.