Vacancy-defect effect on the electronic and optical properties of Pmm2 BC2N: A first-principles study

Publication date: Available online 5 September 2019Source: Physics Letters AAuthor(s): Xiong Li, Yan Zhu, Can HuangAbstractOrthorhombic-Pmm2-BC2N as a superhard photocatalyst simulates great interests in the researches of materials-design and application. To promote the studies of Pmm2 BC2N as a multifunctional material with both great hardness and good optical properties, we investigated the electronic and optical properties of Pmm2 BC2N with various vacancy-defects by the systematic first-principles density functional theory (DFT) calculations in this work. The absorption, refractivity, reflectivity, and photoconductivity of considered structures were calculated and explored. The various characteristics of the optical properties were analyzed based on relative computed density of states (DOS).

Source: Physics Letters A - September 6, 2019 Category: Physics Source Type: research