Abstract
Electronic properties of monolayer tellurium (Te) with three proposed atomic configurations under external electric field were investigated through first-principles calculations. The calculated results demonstrate that α-Te and γ-Te have indirect band gaps, whereas β-Te, when no electric field is applied, can be considered as a direct semiconductor. An interesting structural change occurs in α- and γ-phase Te under a specific electric field strength, as does a change in structural chirality. In the presence of a perpendicular electric field, the band gaps can be modified and drawn close to 0 eV at a certain critical electric field strength. Before that, the band gaps of α-Te and γ-Te are nearly constant, while that of β-Te shows a quadratic relationship to electric field strength. These findings not only enrich our understanding of the electronic properties of monolayer tellurium but also show that monolayer tellurium has tremendous potential in nanoscale electronic devices owing to its tunable band gaps.
Highlights
The two-dimensional (2D) material tellurium has been widely researched through both theoretical and experimental methods.[1−11] Tellurium has been found to possess some intriguing physical properties and can be a promising material for electronic and optoelectronic devices
The structural and electronic properties of three monolayer Te configurations in the presence of external electric field have been investigated through first-principles calculations
Α- and γ-phases show indirect band gaps, whereas β-Te can be regarded as a direct band gap semiconductor
Summary
The two-dimensional (2D) material tellurium has been widely researched through both theoretical and experimental methods.[1−11] Tellurium has been found to possess some intriguing physical properties and can be a promising material for electronic and optoelectronic devices. Four monolayer Te phases were theoretically predicted, of which one was proven to be unstable at room temperature.[1,3] Among the remaining ones, two of them were experimentally synthesized by molecular beam epitaxy.[2,4] According to previous reports, α-Te can be obtained on a graphene/6H−SiC(0001) substrate,[2] while β-Te was grown on highly oriented pyrolytic graphite.[4] Interesting results have arisen when few-layer Te is under external force or charge modulation.[12−14] These factors can effectively tune the electronic properties and, noticeably, induce phase transitions.[12,13].
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