Ti Impurity Effect on the Optical Coefficients in 2D Cu_2Si: A DFT Study

作     者：Bromand Nourozi Arash Boochani Ahmad Abdolmaleki Elmira Sartpi Pezhman Darabi Sirvan Naderi 

作者机构：Department of Physics Islamic Azad UniversityKermanshah Branch Department of Physics Lorestan University Young Researchers and Elite Club Kermanshah Branch Islamic Azad University 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2018年第69卷第1期

页      面：101-106页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：Supported by Islamic Azad University Kermanshah branch Kermanshah Iran 

主　　题：2D Cu2Si Ti impurity DFT optical property 

摘      要：The electronic and optical properties of 2D Cu_2Si and Cu_2Si:Ti are investigated based on the density functional theory(DFT) using the FP-LAPW method and GGA approximation. The 2D Cu_2Si has metallic and non magnetic properties, whereas adding Ti impurity to its structure changes the electronic behavior to the half-metallic with 3.256μB magnetic moment. The optical transition is not occurred in the infrared and visible area for the 2D Cu_2Si in x-direction and by adding Ti atom, the real part of dielectric function in the x-direction, Re(ε(ω))_x is reached to a Dirac peak at this energy range. Moreover, the absorption gap tends to zero in x-direction of the 2D Cu_2Si:Ti.