Theoretical investigation of electronic structure and thermoelectric properties of MX2 (M = Zr, Hf; X = S, Se) van der Waals heterostructures

作者:Khan, F (Khan, Fawad)^[1,2 ]; Din, HU (Din, H. U.)^[3 ]; Khan, SA (Khan, S. A.)^[3 ]; Rehman, G (Rehman, G.)^[1,2 ]; Bilal, M (Bilal, M.)^[4 ]; Nguyen, CV (Nguyen, Chuong V.)^[5 ]; Ahmad, I (Ahmad, Iftikhar)^[1,4 ]; Gan, LY (Gan, Li-Yong)^[6 ]; Amin, B (Amin, B.)^[3 ]

In this paper, van der Waals heterostructures consisting of MX2 (M = Zr, Hf and X = S, Se) monolayers are modeled. The favorable stacking and stability of the modeled monolayer heterostructures are confirmed through binding energy and phonon dispersion calculations. After confirming stability, the electronic and thermoelectric properties of these compounds are explored using the first-principles calculations combined with semiclassical Boltzmann transport theory. It is found that type-II band alignment in ZrS2-HfSe2 facilitates charge separation for optoelectronics and solar energy conversion. All studied heterostructures show remarkably higher electrical conductivity than corresponding monolayers, responsible for large power factor values, especially at 1200 K. These findings indicate that the creation of van der Waals heterostructures from MX2 may be promising for efficient optoelectronic and thermoelectric devices.

KeyWords Plus:TRANSITION; MOS2; LAYER; ENHANCEMENT; PERFORMANCE; MONOLAYER

通讯作者地址:Ahmad, I (通讯作者)

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

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

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

地址:

	[ 1 ] Univ Malakand, Ctr Computat Mat Sci, Chakdara, Pakistan   增强组织信息的名称     University of Malakand
	[ 2 ] Univ Malakand, Dept Phys, Chakdara, Pakistan   增强组织信息的名称     University of Malakand
	[ 3 ] Hazara Univ, Dept Phys, Dhodial, Pakistan   增强组织信息的名称     Hazara University
	[ 4 ] Abbottabad Univ Sci & Technol, Abbottabad, Pakistan
	[ 5 ] Le Quy Don Tech Univ, Dept Mat Sci & Engn, Hanoi 100000, Vietnam
	[ 6 ] 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

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

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