First-principles study on the optoelectronic properties of the quasi-one-dimensional flexible semiconductor K2PdPS4I

Abstract

Inorganic semiconductors have superior electrical properties than organic semiconductors, but their application in some devices, such as wearable electronic devices, is subject to the limitations of their brittleness. Low-dimensional flexible inorganic semiconductors have superior electrical properties than organic semiconductors, but their application in some devices, such as wearable electronic devices, is subject to the limitations of their brittleness. Low-dimensional flexible inorganic semiconductors are promising candidates to overcome these disadvantages. Therefore, we pay our attention to a quasi-one-dimensional (Q-1D) chain-like material K2PdPS4I and explore its structural stability, electronic structure and optical properties by first-principles calculations. The phonon spectrum of K2PdPS4I is dynamically stable without any imaginary frequency. Furthermore, the orthorhombic crystal structure of K2PdPS4I meets the mechanical stability criterion according to the calculated elastic tensors. K2PdPS4I exhibits anisotropic mechanical properties and belongs to the ductile materials. K2PdPS4I is an indirect bandgap semiconductor with obviously anisotropic carrier effective masses and mobility, showing excellent light absorption ability in the visible and ultraviolet regions. The superior mechanical performance and excellent optoelectronic properties enable K2PdPS4I as a candidate material for promising applications as low-dimensional flexible optoelectronic semiconductors. The present study not only provides a meaningful supplement for the research of low-dimensional semiconductors, but also will attract extensive interest from a wide audience to explore the Q-1D materials.