Affiliation:
1. Institut für Physik, Carl von Ossietzky Universität, 26129 Oldenburg, Germany
2. Center for Nanoscale Dynamics (CeNaD), Carl von Ossietzky Universität, 26129 Oldenburg, Germany
Abstract
To achieve the atomistic control of two-dimensional materials for emerging technological applications, such as valleytronics, spintronics, and single-photon emission, it is of paramount importance to gain an in-depth understanding of their structure–property relationships. In this work, we present a systematic analysis, carried out in the framework of density-functional theory, on the influence of uniaxial strain on the electronic and optical properties of monolayer MoTe2. By spanning a ±10% range of deformation along the armchair and zigzag direction of the two-dimensional sheet, we inspect how the fundamental gap, the dispersion of the bands, the frontier states, and the charge distribution are affected by strain. Under tensile strain, the system remains a semiconductor but a direct-to-indirect band gap transition occurs above 7%. Compressive strain, instead, is highly direction-selective. When it is applied along the armchair edge, the material remains a semiconductor, while along the zigzag direction a semiconductor-to-metal transition happens above 8%. The characteristics of the fundamental gap and wave function distribution are also largely dependent on the strain direction, as demonstrated by a thorough analysis of the band structure and of the charge density. Additional ab initio calculations based on many-body perturbation theory confirm the ability of strained MoTe2 to absorb radiation in the telecom range, thus suggesting the application of this material as a photon absorber upon suitable strain modulation.
Funder
Lower Saxony Ministry of Science and Culture
Federal Ministry for Education and Research
Lower Saxony Ministry of Science and Culture, and by the North German Computer Alliance
Subject
General Materials Science,General Chemical Engineering
Cited by
1 articles.
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