Abstract
Semiconductor tellurium is an excellent performance material, tellurium and its compounds have been extensive researched in the low-dimensional field. Inspired by the synthesis of a one-dimensional tellurium atomic chains, we predict a new one-dimensional Te2I single-atomic chain structure based on firstprinciples. Using first-principles calculations, Te2I single-atomic chain has an exfoliated energy of 137.95 meV, suggesting that the exfoliation of atomic chains materials from the bulk phase could be feasible. The single-atomic chain structure is an indirect band gap semiconductor with a band gap of 1.51 eV. In addition, its dynamic and thermodynamic properties indicate that the structure is stable at room temperature. Remarkably, it exhibits good electronic conductivity and a large difference in electron and hole mobilities, indicating that it is favorable for the migration and separation of photogenerated carriers. The absorption spectrum of one-dimensional Te2I single-atomic chain exhibits a strong light-harvesting ability in the ultraviolet region, suggesting its potential application in optoelectronic devices
Highlights
One-dimensional (1D) semiconductor materials have been widely studied due to their unique properties in photonics, electronics, and optoelectronics. [1,2] 1D materials can provide opportunities for the design of higher capacity and stable electrode materials, including the design of transistors with the smallest possible dimensions and chemical sensors that are extremely sensitive to the environment, and the interpretation of unique electronic phenomena caused by the similarity of fiber and ballistic electrons in 1D wires.[3,4,5,6,7]
Tellurium(Te) is a valuable p-type narrow band gap material, and it has shown good application potential in photoelectric and catalysis. [8,9,10] Te element can be combined with many elements to synthesize excellent 1D tellurides, such as CoTe2, ZnTe, and CdTe.[11,12,13] 1D Te crystal has a unique DNA-like structure, in which atoms are strongly bonded to helical chains
We evaluate the feasibility of exfoliating 1D Te2I
Summary
One-dimensional (1D) semiconductor materials have been widely studied due to their unique properties in photonics, electronics, and optoelectronics. [1,2] 1D materials can provide opportunities for the design of higher capacity and stable electrode materials, including the design of transistors with the smallest possible dimensions and chemical sensors that are extremely sensitive to the environment, and the interpretation of unique electronic phenomena caused by the similarity of fiber and ballistic electrons in 1D wires.[3,4,5,6,7]. The Te system is formed by helical chains stack through weak van der Waals (vdW) interactions.[14] This 1D vdW crystal structure allows Te crystal to be isolated to few atomic chains or single-chain limit while maintaining the integrity of crystals.[15] The isolated 1D Te atomic chains crystal has good structural properties and has shown potential for application in the field of optoelectronics.[16] The crystallization method of Te crystal has inspired us to study the 1D atomic structure of telluride. The molecular dynamics and thermodynamics of the 1D single-atomic chain structure are stable, and have strong covalent bonding capabilities It has large carrier mobility and obvious absorption spectrum, suggesting that it is expected to be used in microelectronics and optoelectronic devices
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