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

被引:6
作者
Barman, Sajib K. [1 ]
Huda, Muhammad N. [1 ]
Asaadi, Jonathan [1 ]
Gramellini, Elena [2 ]
Nygren, David [1 ]
机构
[1] Univ Texas Arlington, Dept Phys, Arlington, TX 76019 USA
[2] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA
关键词
TOTAL-ENERGY CALCULATIONS; AMORPHOUS SELENIUM; OPTICAL-PROPERTIES; CRYSTAL; SOLIDS; SE;
D O I
10.1021/acs.langmuir.1c02935
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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 (alpha-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 (10 (1) over bar0) 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 (10 (1) over bar0) surface slabs to access its suitability for applications as a photosensitive material and compare these calculations to historical data.
引用
收藏
页码:8485 / 8494
页数:10
相关论文
共 55 条
[1]   Measurement of UV from a Microplasma by a Microfabricated Amorphous Selenium Detector [J].
Abbaszadeh, Shiva ;
Karim, Karim S. ;
Karanassios, Vassili .
IEEE TRANSACTIONS ON ELECTRON DEVICES, 2013, 60 (02) :880-883
[2]   Wavelength-shifting performance of polyethylene naphthalate films in a liquid argon environment [J].
Abraham, Y. ;
Asaadi, J. ;
Basque, V. ;
Castiglioni, W. ;
Dorrill, R. ;
Febbraro, M. ;
Hackett, B. ;
Kelsey, J. ;
Littlejohn, B. R. ;
Parmaksiz, I. ;
Rooks, M. ;
Szelc, A. M. .
JOURNAL OF INSTRUMENTATION, 2021, 16 (07)
[3]   Ab initio calculations of the electronic structure and linear optical properties, including self-energy effects, for paraelectric SbSI [J].
Akkus, Harun ;
Mamedov, Amirullah M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (11)
[4]   Crystal structures and the electronic properties of silicon-rich silicon carbide materials by first principle calculations [J].
Alkhaldi, Noura D. ;
Barman, Sajib K. ;
Huda, Muhammad N. .
HELIYON, 2019, 5 (11)
[5]  
[Anonymous], 1873, Nature, P303, DOI 10.1038/007303-0
[6]   Emanation and bulk fluorescence in liquid argon from tetraphenyl butadiene wavelength shifting coatings [J].
Asaadi, J. ;
Jones, B. J. P. ;
Tripathi, A. ;
Parmaksiz, I ;
Sullivan, H. ;
Williams, Z. G. R. .
JOURNAL OF INSTRUMENTATION, 2019, 14 (02)
[7]   Low-Index Stoichiometric Surfaces of CuBiW2O8 [J].
Bainglass, Edan ;
Huda, Muhammad N. .
SURFACE SCIENCE, 2021, 705
[8]   Mechanism Behind the Easy Exfoliation of Ga2O3 Ultra-Thin Film Along (100) Surface [J].
Barman, Sajib K. ;
Huda, Muhammad N. .
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 2019, 13 (05)
[9]   WIMP dark matter direct-detection searches in noble gases [J].
Baudis, Laura .
PHYSICS OF THE DARK UNIVERSE, 2014, 4 :50-59
[10]   Mobility and Decay Dynamics of Charge Carriers in One-Dimensional Selenium van der Waals Solid [J].
Bhaskar, Prashant ;
Achtstein, Alexander W. ;
Diedenhofen, Silke L. ;
Siebbeles, Laurens D. A. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (34) :18917-18921