Ul Haq Israr, Mustaqeem A, Ali B, Umair Ashraf M, Khan U, Idrees Muhammad, Shafiq M, Alanazi Yousef Mohammed, Amin B
Department of Physics, Abbottabad University of Science & Technology Abbottabad 22010 Pakistan
Institute for Applied Physics, Department of Physics, University of Science and Technology Beijing Beijing 100083 China.
Nanoscale Adv. 2024 Nov 27;7(3):808-818. doi: 10.1039/d4na00688g. eCollection 2025 Jan 28.
The mechanical, thermal and dynamical stabilities, electronic structure, contact type, and height of the barrier at the interface of TaX (X = S, Se, Te) and BY (Y = P, As, Sb) metal-semiconductor (MS) contact are investigated first principles calculations. Binding energies, mechanical properties, phonon spectra and molecular dynamics (AIMD) simulations confirm the stabilities of these systems. TaX-BY (X = S, Se, Te; Y = P, As, Sb) MS van der Waals heterostructures (vdWHs) are found to be metal with a Schottky contact at the interface. Formation of the n-type Schottky contact at the interface of TaX-BY (X = S, Se, Te; Y = P, As, Sb) MS vdWHs favors electron conduction over hole conduction. Small (higher) effective mass (carrier mobility) make TaS-BSb, TaSe-BSb and TaTe-BSb MS vdWHs, potential candidates for high speed nanoelectronic applications. Bader charge analysis shows that at the interface of TaX-BY (X = S, Se, Te; Y = P, As, Sb) MS vdWHs, in TaX (BP, BAs) the electrons transfer from the TaX layer to the BP and BAs layer, while in TaX (BSb) the electrons transfer from the BSb layer to TaX layer.
通过第一性原理计算研究了TaX（X = S、Se、Te）与BY（Y = P、As、Sb）金属 - 半导体（MS）接触界面处的机械、热和动力学稳定性、电子结构、接触类型以及势垒高度。结合能、力学性能、声子谱和分子动力学（AIMD）模拟证实了这些体系的稳定性。发现TaX - BY（X = S、Se、Te；Y = P、As、Sb）MS范德华异质结构（vdWHs）在界面处为具有肖特基接触的金属。TaX - BY（X = S、Se、Te；Y = P、As、Sb）MS vdWHs界面处n型肖特基接触的形成有利于电子传导而非空穴传导。较小（较高）的有效质量（载流子迁移率）使TaS - BSb、TaSe - BSb和TaTe - BSb MS vdWHs成为高速纳米电子应用的潜在候选材料。巴德电荷分析表明，在TaX - BY（X = S、Se、Te；Y = P、As、Sb）MS vdWHs界面处，在TaX（BP、BAs）中电子从TaX层转移到BP和BAs层，而在TaX（BSb）中电子从BSb层转移到TaX层。
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