首页|Profiling Electronic and Phononic Band Structures of Semiconductors at Finite Temperatures:Methods and Applications

Profiling Electronic and Phononic Band Structures of Semiconductors at Finite Temperatures:Methods and Applications

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Semiconductor devices are often operated at elevated temperatures that are well above zero Kelvin,which is the temperature in most first-principles density functional calculations.Computational approaches to com-puting and understanding the properties of semiconductors at finite temperatures are thus in critical demand.In this review,we discuss the recent progress in computationally assessing the electronic and phononic band structures of semiconductors at finite temperatures.As an emerging semiconductor with particularly strong temperature-induced renormalization of the electronic and phononic band structures,halide perovskites are used as a representative example to demonstrate how computational advances may help to understand the band struc-tures at elevated temperatures.Finally,we briefly illustrate the remaining computational challenges and outlook promising research directions that may help to guide future research in this field.

张燮、康俊、魏苏淮

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School of Materials Science and Engineering,Northwestern Polytechnical University,Xi'an 710072,China

Beijing Computational Science Research Center,Beijing 100193,China

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of China

11991060521721361208810112074029U2230402

2024

10.1088/0256-307X/41/2/026301

中国物理快报(英文版)
中国科学院物理研究所,中国物理学会

中国物理快报(英文版)

CSTPCDEI
影响因子：0.515
ISSN：0256-307X
年,卷(期)：2024.41(2)
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