dc.creator | Strasser, Alex | |
dc.date.accessioned | 2022-08-11T17:23:08Z | |
dc.date.available | 2022-08-11T17:23:08Z | |
dc.date.created | 2020-05 | |
dc.date.issued | 2020-04-16 | |
dc.date.submitted | May 2020 | |
dc.identifier.uri | https://hdl.handle.net/1969.1/196683 | |
dc.description.abstract | Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have provided a unique materials platform with a variety of interesting optoelectronic properties and great potential for device applications. Janus 2D TMDCs represent a new class of 2D materials whose crystalline symmetry and physical properties can be tailored via Janus structure engineering. Here we present our first-principles study of nonlinear optical properties in Janus 2D TMDCs. Electronic structures such as linear and nonlinear optical properties were calculated using first-principles density functional theory and analyzed in combination with group theory. The microscopic origin of these nonlinear optical properties of Janus TMDCs is elaborated by k-point resolved optical absorption, shift current, and shift vector. We found that the absence of horizontal mirror plane in Janus 2D materials enables the out-of-plane second harmonic generation (SHG) and other nonlinear optical phenomena, such as shift photocurrent and circular photocurrent. Janus 2D materials, therefore, offer a unique platform for exploring nonlinear optical phenomena and designing configurable layered nonlinear optical materials. | |
dc.format.mimetype | application/pdf | |
dc.subject | Janus 2D Materials | |
dc.subject | Circular Photocurrent | |
dc.subject | Shift Photocurrent | |
dc.subject | Second Harmonic Generation | |
dc.subject | First-Principles Theory | |
dc.subject | Nonlinear Optical Response | |
dc.subject | Transition Metal Dichalcogenides | |
dc.subject | Two-Dimensional Materials | |
dc.title | Microscopic Origin of Nonlinear Optical Properties of 2D Materials: A First Principles Study | |
dc.type | Thesis | |
thesis.degree.discipline | Chemical Engineering | |
thesis.degree.grantor | Undergraduate Research Scholars Program | |
thesis.degree.name | B.S. | |
thesis.degree.level | Undergraduate | |
dc.contributor.committeeMember | Qian, Xiaofeng | |
dc.type.material | text | |
dc.date.updated | 2022-08-11T17:23:08Z | |
local.etdauthor.orcid | 0000-0002-6573-0747 | |