Polarization due to emergent polarity in elemental semiconductor thinfilms under bending

Abstract

Abstract Polarization via strain engineering provides a facial way to functionalize materials. We investigate the origin of electronic polarization in the bent elemental semiconductor thinfilms by combining analytical modeling with quantum mechanical simulation. A bond orbital model reveals a polarity of covalent bonds induced by strain gradient such that polarization along the strain gradient dimension can be induced, giving rise to the flexoelectric effect. At strain gradient 1 / R = 0.01  nm−1, the net charge differences between the two sides are 5 × 10 − 4 e , 2.5 × 10 − 3 e and 7.2 × 10 − 3 e for C, Si and Ge films respectively. On the other hand, due to the emergent bond polarity, the polarization can be effectively tuned by normal strain applied to the bent film, mimicking the piezoelectric effect. Simulations using the generalized Bloch theorem strongly support this revelation. Findings have important implications for delineating the formation of polarization and related phenomena in semiconductors.