Effect of Si and Ge Surface Doping on the Be2C Monolayer: Case Study on Electrical and Optical Properties
The electronic and optical properties of X (Si, Ge) doped Be2C monolayer has been investigated using the all-electron full potential linear augmented plane wave (FP-LAPW + lo) method in a scalar relativistic version as embodied in the Wien2k code based on the density functional theory. Using cohesive energy calculation, it has been shown that the Si and Ge doped to Be2C monolayer have stable structures and the doping processes modified the direct band gaps. The calculated electronic band structure confirm the direct band gap nature since the conduction band minimum and the valence band maximum are located at the center of the Brillouin zone. The total and partial density of states help to gain further information regarding the hybridizations and the orbitals which control the energy band gap. The calculated optical properties help to gain deep insight into the electronic structure. Our calculated results indicate that the X (Si, Ge) doped Be2C monolayer can be have potential application in optoelectronics devices.
KeywordsBe2C monolayer Electrical properties Optical properties DFT calculations
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It is our pleasure to thank Soheila Gholipour, Yasna Naseri and Viana Naseri for their interests in this work. A. H. Reshak would like to acknowledge the CENTEM project, reg. no. CZ.1.05/2.1.00/03.0088, cofounded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI programme and, in the follow-up sustainability stage, supported through CENTEM PLUS (LO1402) by financial means from the Ministry of Education, Youth and Sports under the National Sustainability Programme I. Computational resources were provided by Meta Centrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/References08.0144) infrastructures.
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Conflict of interests
The authors report no conflict of interests. The authors alone are responsible for the content and writing of the paper.
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