ES22-Asres

2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

View Poster

Author: Asres, Georgies A. - Center for Materials Engineering, Addis Ababa Institute of Technology, School of Multi-disciplinary Engineering, Addis Ababa, 1000, Ethiopia

Title: Tuning the electronic structure of Janus WSSe-ZnO heterostructures from first-principles

Abstract: A new class of materials being researched for use in green energy technology is two-dimensional materials with highly adjustable electrical properties. While the photophysical properties of monolayer semiconducting 2D materials have been extensively studied for these applications, van der Waals heterostructures composed of stacks of various types of 2D materials allow for further tuning and optimization of 2D material electronic properties. We investigate the electronic structure of a Janus WSSe vdW heterostructure with a 2D monolayer ZnO using density functional theory computations. To optimize critical properties for photocatalytic and photovoltaic applications, the effects of alignment, strain, and electric field are investigated. We discover that for these applications, in-plane biaxial strain and out-of-plane uniaxial strain allow the band gaps and band edges of this class of heterostructures to be tuned via an interfacial dipole interaction, opening up a new route to band edge tuning of vdW heterostructures.

Other authors: Elizabeth A. Peterson [2][3], Tekalign T. Debela [4], Girma Mekonnen Gomoro [5], Jeffrey B. Neaton [2][6][7]

[2] Department of Physics, University of California, Berkeley, Berkeley, CA 94720, USA
[3] Liquid Sunlight Alliance, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
[4] Institute for Application of Advanced Materials, Jeonju University, Chonju, Chonbuk 55069, Republic of Korea
[5] Faculty of Engineering and Technology, Mechanical Engineering Department, Assosa University, Assosa, Ethiopia
[6] Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA [7] Kavli Energy Nanosciences Institute, Berkeley, CA 94720, USA

 

Tuning the electronic structure of Janus WSSe-ZnO heterostructures from first-principles