Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer

Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer

Based on the successful fabrication of PdSe2 monolayers, the electronic and thermoelectric properties of pentagonal PdX2 (X = Se, Te) monolayers were investigated via first-principles calculations and the Boltzmann transport theory. The results showed that the PdX2 monolayer exhibits an indirect ban...

Full description

Bibliographic Details
Main Authors:	Lei Li, Zhuqin Huang, Jinqi Xu, Haihua Huang
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2022-11-01
Series:	Frontiers in Chemistry
Subjects:	two-dimensional material thermoelectric material transport property first-principles calculation electronic structure
Online Access:	https://www.frontiersin.org/articles/10.3389/fchem.2022.1061703/full

Similar Items

High Thermoelectric Performance of a Novel <i>γ</i>-PbSnX<sub>2</sub> (X = S, Se, Te) Monolayer: Predicted Using First Principles
by: Changhao Ding, et al.
Published: (2023-04-01)

First-Principles Study on Lattice Dynamics and Thermal Conductivity of Thermoelectric Intermetallics Fe<sub>3</sub>Al<sub>2</sub>Si<sub>3</sub>
by: Naoki Sato, et al.
Published: (2021-04-01)

Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg<sub>3</sub>X<sub>2</sub> (X = As, Sb, Bi)
by: Xiaofang Wang, et al.
Published: (2021-06-01)

Coexistence of Large In-Plane and Out-of-Plane Piezoelectric Response in Group III–VI XMAY<sub>2</sub> (X = I; M = Ti, Zr; A = Al, Ga; Y = S, Se) Monolayers
by: Zujun Li, et al.
Published: (2024-08-01)

Layer-dependent excellent thermoelectric materials: from monolayer to trilayer tellurium based on DFT calculation
by: Kexin Zhang, et al.
Published: (2023-10-01)

Lattice dynamics, elastic, magnetic, thermodynamic and thermoelectric properties of the two-dimensional semiconductors MPSe3 (M = Cd, Fe and NI): a first-principles study
by: A A Musari, et al.
Published: (2022-01-01)

Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers
by: Victor José Ramirez Rivera, et al.
Published: (2025-01-01)

Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles
by: Qiang Fan, et al.
Published: (2023-06-01)

Penta-Graphene as a Potential Gas Sensor for NO x Detection
by: Meng-Qi Cheng, et al.
Published: (2019-09-01)

Excellent Hole Mobility and Out–of–Plane Piezoelectricity in X–Penta–Graphene (X = Si or Ge) with Poisson’s Ratio Inversion
by: Sitong Liu, et al.
Published: (2024-08-01)

The prediction of X2B6 monolayers with ultrahigh carrier mobility
by: Xiuzhi Du, et al.
Published: (2025-01-01)

Strain Effect on Thermoelectric Performance of InSe Monolayer
by: Qian Wang, et al.
Published: (2019-08-01)

Strain induced crystal lattice softening and improved thermoelectric performance of hydrogenated silicene for energy harvesting applications
by: Aadil Fayaz Wani, et al.
Published: (2024-11-01)

Vacancy modulation dramatically enhances the thermoelectric performance of InTe single crystal
by: Jianghe Feng, et al.
Published: (2025-03-01)

Electronic, Optical, and Thermoelectric Properties of Bulk and Monolayer Germanium Tellurides
by: Wenny V. Sinambela, et al.
Published: (2021-10-01)

Band engineering and rational design of high-performance thermoelectric materials by first-principles
by: Lili Xi, et al.
Published: (2016-06-01)

Lattice vibration modes of the layered material BiCuSeO and first principles study of its thermoelectric properties
by: Jingxuan Ding, et al.
Published: (2015-01-01)

Monolayer MX2 (M = Cr, Mn; X = Se, Te) with a square lattice: A ferromagnetic half-metal with high Curie temperature
by: Zhicui Wang, et al.
Published: (2023-08-01)

First-Principles Investigation of Structural, Thermoelectric, and Optical Properties of Half-Heusler Compound ScRhTe under Varied Pressure
by: Junhong Wei, et al.
Published: (2022-10-01)

Strain-engineering quantum anomalous hall state in janus MnBi2SexTe4−x monolayers
by: Jiale Chen, et al.
Published: (2025-02-01)

High thermoelectric performance in GeTe with compositional insensitivity
by: Dong, Jinfeng, et al.
Published: (2022)

First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure
by: Cong Wang, et al.
Published: (2023-08-01)

Two-dimensional C6X (X = P2, N2, NP) with ultra-wide bandgap and high carrier mobility
by: Xiaowei Chen, et al.
Published: (2023-01-01)

First-Principle Investigations on the Electronic and Transport Properties of PbBi<sub>2</sub>Te<sub>2</sub>X<sub>2</sub> (X = S/Se/Te) Monolayers
by: Weiliang Ma, et al.
Published: (2021-11-01)

Structure, Stability, and Superconductivity of Two-Dimensional Janus NbSH Monolayers: A First-Principle Investigation
by: Yan Li, et al.
Published: (2023-07-01)

Performance characteristic of thermoelectric module /
by: Nazri Md. Daud, 1978-, et al.
Published: (2007)

Performance characteristic of thermoelectric module [electronic resource] /
by: Nazri Md. Daud, 1978-, et al.
Published: (2007)

Promising optoelectronic properties and potential infrared photodetection applications of two-dimensional monolayer PdTeI2
by: Huimin Shen, et al.
Published: (2023-10-01)

High intrinsic lattice thermal conductivity in monolayer MoSi2N4
by: Jihai Yu, et al.
Published: (2021-01-01)

A Novel BC<sub>2</sub>N Monolayer as Anode Material for Li-Ion Battery
by: Xiaowei Chen, et al.
Published: (2023-06-01)

Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory /
by: Muhammad Azim Izzuddin Mohd. Amin, 1991-, author, et al.
Published: (2017)

Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory /
by: Muhammad Azim Izzuddin Mohd. Amin, 1991-, author, et al.
Published: (2017)

Enhanced near-room-temperature thermoelectric performance in GeTe
by: Tan, Xian Yi, et al.
Published: (2022)

Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers
by: Chang-Tian Wang, et al.
Published: (2024-12-01)

Realizing high thermoelectric performance in hot-pressed polycrystalline AlxSn1-xSe through band engineering tuning
by: Nan Xin, et al.
Published: (2022-03-01)

Interstitial‐Electron‐Induced Topological Molecular Crystals
by: Tonghua Yu, et al.
Published: (2023-03-01)

Screening for new thermoelectric material: A semiconducting TaS3 with nanoporous structure
by: Yangfan Cui, et al.
Published: (2022-09-01)

Superior thermoelectric performance of α-Se2Te monolayer
by: Xuanhong Zhong, et al.
Published: (2021-01-01)

Monolayer TiNI with Anisotropic Optical and Mechanical Properties
by: Shu-Juan Li, et al.
Published: (2022-08-01)

Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles
by: Ferdaushi Alam Bipasha, et al.
Published: (2022-11-01)