Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations
David K. Sang,
Bo Wen,
Shan Gao,
Yonghong Zeng,
Fanxu Meng,
Zhinan Guo,
Han Zhang
Affiliations
David K. Sang
Shenzhen Engineering Laboratory of Phosphorene and Optoelectronics, Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology, Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province, Shenzhen University, Shenzhen 518060, China
Bo Wen
Shenzhen Engineering Laboratory of Phosphorene and Optoelectronics, Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology, Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province, Shenzhen University, Shenzhen 518060, China
Shan Gao
Shenzhen Engineering Laboratory of Phosphorene and Optoelectronics, Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology, Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province, Shenzhen University, Shenzhen 518060, China
Yonghong Zeng
Shenzhen Engineering Laboratory of Phosphorene and Optoelectronics, Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology, Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province, Shenzhen University, Shenzhen 518060, China
Fanxu Meng
Shenzhen Engineering Laboratory of Phosphorene and Optoelectronics, Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology, Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province, Shenzhen University, Shenzhen 518060, China
Zhinan Guo
Shenzhen Engineering Laboratory of Phosphorene and Optoelectronics, Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology, Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province, Shenzhen University, Shenzhen 518060, China
Han Zhang
Shenzhen Engineering Laboratory of Phosphorene and Optoelectronics, Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology, Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province, Shenzhen University, Shenzhen 518060, China
Tellurene is a new-emerging two-dimensional anisotropic semiconductor, with fascinating electric and optical properties that differ dramatically from the bulk counterpart. In this work, the layer dependent electronic and optical properties of few-layer Tellurene has been calculated with the density functional theory (DFT). It shows that the band gap of the Tellurene changes from direct to indirect when layer number changes from monolayer (1 L) to few-layers (2 L−6 L) due to structural reconstruction. Tellurene also has an energy gap that can be tuned from 1.0 eV (1 L) to 0.3 eV (6 L). Furthermore, due to the interplay of spin−orbit coupling (SOC) and disappearance of inversion symmetry in odd-numbered layer structures resulting in the anisotropic SOC splitting, the decrease of the band gap with an increasing layer number is not monotonic but rather shows an odd-even quantum confinement effect. The optical results in Tellurene are layer dependent and different in E ⟂ C and E || C directions. The correlations between the structure, the electronic and optical properties of the Tellurene have been identified. Despite the weak nature of interlayer forces in their structure, their electronic and optical properties are highly dependent on the number of layers and highly anisotropic. These results are essential in the realization of its full potential and recommended for experimental exploration.
