Two-dimensional (2D) semiconductors are highly promising for advanced optoelectronics but are fundamentally limited by strong excitonic binding and unbalanced carrier transport. Here, we design a Mg1In2Se4/Sb van der Waals heterostructure that simultaneously overcomes these bottlenecks through synergistic thermodynam...
Di Zhang, Sheng-Xian Liu, Jian Zhou et al.· Journal of Physical Chemistr...· 0 citations
Zentropy theory has emerged as a multiscale thermodynamic framework that bridges quantum mechanics, statistical mechanics, and macroscopic materials behavior by embedding internal degrees of freedom within configurational ensembles. This review summarizes its theoretical foundations, representative applications, curren...
Shucheng Xing, Jian Zhou, Zhimei Sun· AI Materials· 0 citations
This study developed an efficient framework integrating density functional theory with machine learning methods to predict surface energies in vdW crystals, by combining structural characteristics with elemental properties and found that the generative adversarial network achieved the best performance.
Shangbin Wu, Naihua Miao, Yu Shu et al.· Journal of Physical Chemistr...· 0 citations
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