Surface and Optoelectronic Properties of Ultrathin Trigonal Selenium: A Density Functional Theory Study with van der Waals Correction

Barman, Sajib K.; Huda, Muhammad N.; Asaadi, Jonathan; Gramellini, Elena; Nygren, David

doi:10.1021/acs.langmuir.1c02935

Title: Surface and Optoelectronic Properties of Ultrathin Trigonal Selenium: A Density Functional Theory Study with van der Waals Correction

Journal Article · 07 July 2022 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.1c02935· OSTI ID:1895399

^[1]; Huda, Muhammad N. ^[1];

^[1];

^[2]; Nygren, David ^[1]

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.

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Research Organization:: Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), High Energy Physics (HEP)

DOE Contract Number:: AC02-07CH11359

OSTI ID:: 1895399

Report Number(s):: FERMILAB-PUB-21-859-ND; arXiv:2104.14455; oai:inspirehep.net:1861401

Journal Information:: Langmuir, Vol. 38, Issue 28

Country of Publication:: United States

Language:: English

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