Explanipedia

Significant temperature tunability of the band gap in two-dimensional materials Open

Ying Zhao, Yunxiu Li, Jinyang Xi, Jiong Yang · 2024

Two-dimensional (2D) materials have great attentions due to their novel physical and chemical properties. The band gap Eg plays a significant role in influencing their applications, which can be changed by the temperature. In this work, ta…

Screening of half-Heuslers with temperature-induced band convergence and enhanced thermoelectric properties Open

Jinyang Xi, Zirui Dong, Menghan Gao, Jun Luo, Jiong Yang · 2024

Enhancing band convergence is an effective way to optimize the thermoelectric (TE) properties of materials. However, the temperature-induced band renormalization is commonly ignored. By employing the recently-developed electron-phonon reno…

The role of lattice thermal conductivity suppression by dopants from a holistic perspective Open

Shengnan Dai, Shijie Zhang, Ye Sheng, Erting Dong, Sheng Sun , et al. · 2024

Dopants play an important role in improving electrical and thermal transport. In the traditional perspective, a dopant suppresses lattice thermal conductivity kL by adding point defect (PD) scattering term to the phonon relaxation time, wh…

Cover Image Open

Lu Liu, Mingjia Yao, Yuxiang Wang, Yeqing Jin, Jialin Ji , et al. · 2024

Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys Open

Qiyong Chen, Cheng Yang, Tong Xing, Jinyang Xi, Wenqing Zhang , et al. · 2024

GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the thermoelectric field. However, GeTe is prone to producing …

The MatHub‐3d first‐principles repository and the applications on thermoelectrics Open

Lu Liu, Mingjia Yao, Yuxiang Wang, Yeqing Jin, Jialin Ji , et al. · 2024

Following the Materials Genome Initiative project, materials research has embarked a new research paradigm centered around material repositories, significantly accelerating the discovery of novel materials, such as thermoelectrics. Thermoe…

HH130: a standardized database of machine learning interatomic potentials, datasets, and its applications in the thermal transport of half-Heusler thermoelectrics Open

Yuan‐Han Yang, Yifei Lin, Shengnan Dai, Yifan Zhu, Jinyang Xi , et al. · 2024

The HH130, a standardized machine-learning interatomic potential database for 130 half-Heusler compounds. The lattice thermal conductivities considering both three and four phonon interactions for the half-Heuslers have been studied by usi…

Clathrate structure of YB3C3 for high-performance thermoelectrics with superior mechanical properties Open

Yangfan Cui, Shuai Duan, Xiaojun Wang, Qinghang Tang, Jinyang Xi , et al. · 2023

Exploring high-performance thermoelectric materials with improved mechanical properties is important for broadening the application scope and the assembly requirement of stable devices. This work presents an effective strategy to discover …

High-throughput deformation potential and electrical transport calculations Open

Yeqing Jin, Xiangdong Wang, Mingjia Yao, Di Qiu, David J. Singh , et al. · 2023

The deformation potential plays an important role in electrical transport properties, but in the context of high-throughput searches requires a consistent and readily computable reference level. Here, we design a high-throughput method for…

High-throughput deformation potential and electrical transport calculations Open

Yeqing Jin, Xiangdong Wang, Mingjia Yao, Di Qiu, Jinyang Xi , et al. · 2023

Deformation potential plays an important role in electrical transport properties. Here, we design a high-throughput method for calculating deformation potential for semiconductors in MatHub-3d database. The deformation potential in this wo…

Atomistic Insights into the Origin of High‐Performance Thermoelectric Response in Hybrid Perovskites Open

Wen Shi, Mingjia Yao, Xiaomei Wu, Tingxia Zhou, Xue Yong , et al. · 2023

Due to their tantalizing prospect of heat‐electricity interconversion, hybrid organic–inorganic perovskites have sparked considerable research interests recently. Nevertheless, understanding their complex interplay between the macroscopic …

Weak electron-phonon renormalization effect caused by the counteraction of the different phonon vibration modes in FeS2 Open

Yunxiu Li, Jinyan Ning, Jinyang Xi, Shenghao Wang, Jiong Yang · 2023

Fluctuations on operating temperatures of solar cells may change the electronic structures of absorption layer materials, which will have a profound influence on the photoelectric conversion efficiency. Based on the electron-phonon renorma…

MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials Open

Mingjia Yao, Jialin Ji, Xin Li, Zhenyu Zhu, Jun‐Yi Ge , et al. · 2023

Intrinsic defects and the influences on electrical transport properties in quaternary diamond-like compounds: Cd2Cu3In3Te8 as an example Open

Jianxin Zhang, Zhou Zhang, Lili Xi, Jinyang Xi, Jiong Yang · 2022

Over the years, the fact that the quaternary diamond-like thermoelectric materials show much lower carrier mobilities than ternary compounds remains mysterious. In this work, by adopting first-principles defect chemistry and electrical tra…

Accurate and explainable machine learning for the power factors of diamond-like thermoelectric materials Open

Zhe Yang, Ye Sheng, Cong Zhu, Jianyue Ni, Zhenyu Zhu , et al. · 2021

The application of machine learning (ML)-based methods to the study of thermoelectric (TE) materials is promising. Although conventional ML algorithms can achieve high prediction performance, their lack of interpretability severely obstruc…

Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings Open

Jincheng Ding, Changdong Liu, Lili Xi, Jinyang Xi, Jiong Yang · 2020

An accurate single descriptor for ion–π interactions Open

Zhangyun Liu, Zheng Chen, Jinyang Xi, Xin Xu · 2020

Non-covalent interactions between ions and π systems play an important role in molecular recognition, catalysis and biology. To guide the screen and design for artificial hosts, catalysts and drug delivery, understanding the physical natur…

Achieving band convergence by tuning the bonding ionicity in n‐type Mg3Sb2 Open

Xin Sun, Xin Li, Jiong Yang, Jinyang Xi, Ryky Nelson , et al. · 2019

Identifying strategies for beneficial band engineering is crucial for the optimization of thermoelectric (TE) materials. In this study, we demonstrate the beneficial effects of ionic dopants on n‐type Mg 3 Sb 2 . Using the band‐resolved pr…

CSD 1834654: Experimental Crystal Structure Determination Open

Guangyu An, Yuqian Jiang, Jinyang Xi, Libing Liu, Pin Wang , et al. · 2018

An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…

Theoretical Studies on the Deformation Potential, Electron-Phonon Coupling, and Carrier Transports of Layered Systems Open

Jinyang Xi, Y. Nakamura, Tianqi Zhao, Dong Wang, Zhigang Shuai · 2018

CSD 1834653: Experimental Crystal Structure Determination Open

Guangyu An, Yuqian Jiang, Jinyang Xi, Libing Liu, Pin Wang , et al. · 2018

An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…

Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron–Phonon Couplings Open

Y. Nakamura, Tianqi Zhao, Jinyang Xi, Wen Shi, Dong Wang , et al. · 2017

The intrinsic charge transport of stanene is investigated by using density functional theory and density functional perturbation theory coupled with Boltzmann transport equations at the first‐principles level. The Wannier interpolation sch…

Erratum: Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles Open

Tianqi Zhao, Wen Shi, Jinyang Xi, Dong Wang, Zhigang Shuai · 2017

Scientific Reports 6: Article number: 19968; published online: 29 January 2016; updated: 05 April 2017 The original HTML version of this Article listed an incorrect volume number. This has now been corrected in the HTML version; the PDF ve…

Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles Open

Tianqi Zhao, Wen Shi, Jinyang Xi, Dong Wang, Zhigang Shuai · 2016

Both intrinsic and extrinsic charge transport properties of methylammonium lead triiodide perovskites are investigated from first-principles. The weak electron-phonon couplings are revealed, with the largest deformation potential (~ 5 eV) …

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