Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations

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...

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Main Authors: David K. Sang, Bo Wen, Shan Gao, Yonghong Zeng, Fanxu Meng, Zhinan Guo, Han Zhang
Format: Article
Language:English
Published: MDPI AG 2019-07-01
Series:Nanomaterials
Subjects:
Online Access:https://www.mdpi.com/2079-4991/9/8/1075
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spelling doaj-3a8dcbafaf1643c9a61773e3ad99b7a62020-11-24T21:34:18ZengMDPI AGNanomaterials2079-49912019-07-0198107510.3390/nano9081075nano9081075Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles CalculationsDavid K. Sang0Bo Wen1Shan Gao2Yonghong Zeng3Fanxu Meng4Zhinan Guo5Han Zhang6Shenzhen 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, ChinaShenzhen 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, ChinaShenzhen 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, ChinaShenzhen 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, ChinaShenzhen 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, ChinaShenzhen 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, ChinaShenzhen 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, ChinaTellurene 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&#8722;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&#8722;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 <i>E</i> &#10178; C and <i>E</i> || 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.https://www.mdpi.com/2079-4991/9/8/1075few-layer Tellurenedensity functional theoryspin orbital couplingquantum confinement effect
collection DOAJ
language English
format Article
sources DOAJ
author David K. Sang
Bo Wen
Shan Gao
Yonghong Zeng
Fanxu Meng
Zhinan Guo
Han Zhang
spellingShingle David K. Sang
Bo Wen
Shan Gao
Yonghong Zeng
Fanxu Meng
Zhinan Guo
Han Zhang
Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations
Nanomaterials
few-layer Tellurene
density functional theory
spin orbital coupling
quantum confinement effect
author_facet David K. Sang
Bo Wen
Shan Gao
Yonghong Zeng
Fanxu Meng
Zhinan Guo
Han Zhang
author_sort David K. Sang
title Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations
title_short Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations
title_full Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations
title_fullStr Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations
title_full_unstemmed Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations
title_sort electronic and optical properties of two-dimensional tellurene: from first-principles calculations
publisher MDPI AG
series Nanomaterials
issn 2079-4991
publishDate 2019-07-01
description 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&#8722;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&#8722;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 <i>E</i> &#10178; C and <i>E</i> || 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.
topic few-layer Tellurene
density functional theory
spin orbital coupling
quantum confinement effect
url https://www.mdpi.com/2079-4991/9/8/1075
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