Strain-Modulated Electronic Structure and Infrared Light Adsorption in Palladium Diselenide Monolayer

被引：40

作者：

Liu, Xiaobiao ^{[1
,2
]}

Zhou, Hongcai ^{[1
,2
]}

Yang, Bo ^{[1
,2
]}

Qu, Yuanyuan ^{[1
,2
]}

Zhao, Mingwen ^{[1
,2
]}

机构：

[1] Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China

[2] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China

来源：

SCIENTIFIC REPORTS | 2017年 / 7卷

基金：

中国国家自然科学基金;

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WS2; MOS2; MOBILITY; PREDICTION; DICHROISM;

D O I：

10.1038/srep39995

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Two-dimensional (2D) transition-metal dichalcogenides (TMDs) exhibit intriguing properties for both fundamental research and potential application in fields ranging from electronic devices to catalysis. Based on first-principles calculations, we proposed a stable form of palladium diselenide (PdSe2) monolayer that can be synthesized by selenizing Pd(111) surface. It has a moderate band gap of about 1.10 eV, a small in-plane stiffness, and electron mobility larger than that of monolayer black phosphorus by more than one order. Additionally, tensile strain can modulate the band gap of PdSe2 monolayer and consequently enhance the infrared light adsorption ability. These interesting properties are quite promising for application in electronic and optoelectronic devices.

引用

页数：6

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