Strain tunable electronic and optical properties of 2D orthorhombic lithium sulfur monolayer

Autor:	Khaled Salehi, Yazan A. Alsariera, Mohammed Ezzeldien, D.M. Hoat, Mosayeb Naseri, O. Tarawneh
Rok vydání:	2020
Předmět:	Strain (chemistry) Chemistry business.industry Wide-bandgap semiconductor General Physics and Astronomy Semiconductor Chemical physics Monolayer Direct and indirect band gaps Density functional theory Orthorhombic crystal system Lithium sulfur Physical and Theoretical Chemistry business
Zdroj:	Chemical Physics. 535:110762
ISSN:	0301-0104
DOI:	10.1016/j.chemphys.2020.110762
Popis:	The stability, electronic and optical properties of possible two-dimensional (2D) Li2S monolayer with orthorhombic atomic configuration denoted as O-Li2S monolayer is theoretically investigated. It is shown that the proposed 2D O-Li2S monolayer exhibits the space group of 59_Pmmn and is energetically and kinetically stable. Our electronic properties computations indicate that 2D Li2S monolayer is a wide band gap (WBG) semiconductor with a strain tunable direct band gap of 4.13 eV obtained from HSE06 level of theory. Calculating its optical properties show that this newly designed 2D O-Li2S monolayer has high absorption property in ultra violet region of light.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3a0bdd3ddf3b68180f8b881420a2d9ff https://doi.org/10.1016/j.chemphys.2020.110762 Zobrazit plný text záznamu Full Text from ScienceDirect