A First-Principles Investigation on Electronic Structure, Optical and Thermoelectric Properties of Janus In2SeTe Monolayer

被引：30

作者：

Marjaoui, Adil ^{[1
]}

Zanouni, Mohamed ^{[1
]}

Tamerd, Mohamed Ait ^{[2
]}

El Kasmi, Achraf ^{[3
,4
]}

Diani, Mustapha ^{[1
]}

机构：

[1] Abdelmalek Essaadi Univ, Fac Sci & Tech Tangier, Grp Thin Films & Nanomat UAE U01FST, Tangier 90000, Morocco

[2] Mohammed V Univ, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci, Rabat 1014, Morocco

[3] Abdelmalek Essaadi Univ, Natl Sch Appl Sci Al Hoceima, Lab LSIA UAE U02ENSAH, Al Hoceima 32003, Morocco

[4] Chinese Acad Sci, Inst Engn Thermophys, Beijing 100190, Peoples R China

来源：

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM | 2021年 / 34卷 / 12期

关键词：

Janus 2D materials; Janus In2SeTe monolayer; Optical properties; Thermoelectric properties; Electronic figure of merit; First-principles calculations; 2D SEMICONDUCTOR; GATE; OPTOELECTRONICS; ZRSSE; POWER; INSE;

D O I：

10.1007/s10948-021-06028-0

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The Janus two-dimensional (2D) materials have recently demonstrated excellent physical and chemical properties. The electronic, thermoelectric, and optical properties of the Janus In2SeTe monolayer have been investigated using density functional theory (DFT) calculations. Our results revealed the Janus In2SeTe monolayer has a direct bandgap of 1.07 eV, which is desirable and smaller than that of InSe and InTe. The studied optical properties indicate that Janus In2SeTe monolayer has a very good absorbing capability of light from the infrared region to ultraviolet one with a large absorption coefficient. Moreover, the thermoelectric property calculations suggest that the In2SeTe Janus monolayer can be a potential thermoelectric material, with a great electronic figure of merit (ZT(e)) of 0.97 at 300 K. In addition, the ZT(e) increases with temperature up to a value of 1.42 at 800 K. Our results revealed the Janus In2SeTe monolayer possesses good properties that could offer the possibility of optoelectronic and energy conversion applications.

引用

页码：3279 / 3290

页数：12

共 62 条

[1] Tunable optical and electronic properties of Janus monolayers Ga2SSe, Ga2STe, and Ga2SeTe as promising candidates for ultraviolet photodetectors applications [J].