Surface and Optoelectronic Properties of Ultrathin Trigonal Selenium: A Density Functional Theory Study with van der Waals Correction
- Texas U., Arlington
- Fermilab
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from photovoltaics to imaging devices. Its usage as a photosensitive material largely involves the synthesis of the amorphous phase (a-Se) via various experimental techniques. However, the ground state crystalline phase of this material, known as the trigonal selenium (\textit{t}-Se), is not extensively studied for its optimum electronic and optical properties. In this work, we present density functional theory (DFT) based systematic studies on the ultra-thin $$(10\overline{1}0)$$ surface slabs of \textit{t}-Se. We report the surface energies, work function, electronic and optical properties as a function of number of layers for $$(10\overline{1}0)$$ surface slabs to access its suitability for applications as a photosensitive material.
- Research Organization:
- Fermi National Accelerator Laboratory (FNAL), Batavia, IL (United States); Texas U., Arlington
- Sponsoring Organization:
- US Department of Energy
- DOE Contract Number:
- AC02-07CH11359
- OSTI ID:
- 1895399
- Report Number(s):
- FERMILAB-PUB-21-859-ND; oai:inspirehep.net:1861401; arXiv:2104.14455
- Journal Information:
- Langmuir, Journal Name: Langmuir Journal Issue: 28 Vol. 38
- Country of Publication:
- United States
- Language:
- English
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