Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

标题

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

作者

作者:Rehman, G (Rehman, Gul)^[1,2 ]; Khan, SA (Khan, S. A.)^[3 ]; Amin, B (Amin, B.)^[3 ]; Ahmad, I (Ahmad, Iftikhar)^[1,4 ]; Gan, LY (Gan, Li-Yong)^[5 ]; Maqbool, M (Maqbool, Muhammad)^[6 ]

期刊信息

摘要

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated. MoSe2/Zr2CO2 and WSe2/Zr2CO2 heterostructures are found to be indirect band gap semiconductors with type-I and type-II band alignment, respectively, while MoSe2/Zr2CF2 and WSe2/Zr2CF2 are metals. A transition from type-I to type-II band alignment is achieved in MoSe2/Zr2CF2 by moderate compressive and tensile strain. Furthermore, absorption spectra are calculated to understand the optical behavior of these systems, whereas red and blue shifts are observed in the positions of the excitonic peaks under tensile and compressive strain in the heterostructures. Photocatalytic studies show that MoSe2/Zr2CO2 and WSe2/Zr2CO2 heterostructures can oxidize H2O/O-2 to O-2, but unlike their parent monolayers (MoSe2, WSe2 and Zr2CO2) these heterostructures fail to reduce H+ to H-2.

关键词

KeyWords Plus:TRANSITION-METAL CARBIDES; LITHIUM-ION BATTERIES; SINGLE-LAYER MOS2; MONO LAYER; MXENES; GRAPHENE; NANOSHEETS; PHOTOLUMINESCENCE; DICHALCOGENIDES; TRANSISTORS

作者信息

作者信息

通讯作者地址:Ahmad, I (通讯作者)

Univ Malakand, Ctr Computat Mat Sci, Chakdara 18800, Pakistan.   增强组织信息的名称     University of Malakand

通讯作者地址:Amin, B (通讯作者)

Hazara Univ, Dept Phys, Mansehra 21300, Pakistan.   增强组织信息的名称     Hazara University

通讯作者地址:Ahmad, I (通讯作者)

Abbottabad Univ Sci & Technol, Havelian, Pakistan.

通讯作者地址:Gan, LY (通讯作者)

South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

通讯作者地址:Maqbool, M (通讯作者)

Univ Alabama Birmingham, Dept Clin & Diagnost Sci, Birmingham, AL 35294 USA.   增强组织信息的名称     University of Alabama System     University of Alabama Birmingham

地址:

	[ 1 ] Univ Malakand, Ctr Computat Mat Sci, Chakdara 18800, Pakistan   增强组织信息的名称     University of Malakand
	[ 2 ] Univ Malakand, Dept Phys, Chakdara 18800, Pakistan   增强组织信息的名称     University of Malakand
	[ 3 ] Hazara Univ, Dept Phys, Mansehra 21300, Pakistan   增强组织信息的名称     Hazara University
	[ 4 ] Abbottabad Univ Sci & Technol, Havelian, Pakistan
	[ 5 ] South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 6 ] Univ Alabama Birmingham, Dept Clin & Diagnost Sci, Birmingham, AL 35294 USA   增强组织信息的名称     University of Alabama Birmingham     University of Alabama System

电子邮件地址:binukhn@gmail.com; ahma5532@gmail.com; ganly@scut.edu.cn; mmaqbool@uab.edu

出版商

ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND

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