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

Langmuir. 2022 Jul 19;38(28):8485-8494. doi: 10.1021/acs.langmuir.1c02935. Epub 2022 Jul 7.


Selenium is an important earth-abundant and nontoxic semiconductor with numerous applications across semiconductor industries. Selenium has drawn attention from scientific communities for photovoltaics and 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, the trigonal selenium (t-Se), a layered van der Waals solid, has not been extensively studied for its optimum electronic and optical properties. In this work, we present systematic studies based on density functional theory (DFT) for ultrathin (101̅0) surface slabs of t-Se. We report the surface energy as well as work function and electronic and optical properties as a function of number of layers for (101̅0) surface slabs to access its suitability for applications as a photosensitive material and compare these calculations to historical data.