@article{93d198d45da64ce09d693f35f9c08cef,
title = "Towards band structure and band offset engineering of monolayer Mo(1-x)W(x)S2 via Strain",
abstract = "Semiconducting transition metal dichalcogenides (TMDs) demonstrate a wide range of optoelectronic properties due to their diverse elemental compositions, and are promising candidates for next-generation optoelectronics and energy harvesting devices. However, effective band offset engineering is required to implement practical structures with desirable functionalities. Here, we explore the pressure-induced band structure evolution of monolayer WS2 and Mo0.5W0.5S2 using hydrostatic compressive strain applied in a diamond anvil cell (DAC) apparatus and theoretical calculations, in order to study the modulation of band structure and explore the possibility of band alignment engineering through different compositions. Higher W composition in Mo(1-x)W(x)S2 contributes to a greater pressure-sensitivity of direct band gap opening, with a maximum value of 54 meV GPa-1 in WS2. Interestingly, while the conduction band minima (CBMs) remains largely unchanged after the rapid gap increase, valence band maxima (VBMs) significantly rise above the initial values. It is suggested that the pressure- and composition-engineering could introduce a wide variety of band alignments including type I, type II, and type III heterojunctions, and allow to construct precise structures with desirable functionalities. No structural transition is observed during the pressure experiments, implying the pressure could provide selective modulation of band offset.",
author = "Kim, {Joon Seok} and Rafia Ahmad and Tribhuwan Pandey and Amritesh Rai and Simin Feng and Jing Yang and Zhong Lin and Mauricio Terrones and Banerjee, {Sanjay K.} and Singh, {Abhishek K.} and Deji Akinwande and Lin, {Jung Fu}",
note = "Funding Information: This work is supported in part by the Defense Threat Reduction Agency (DTRA) Young Investigator Program (DA). SF, ZL, and MT acknowledge the financial support from the U.S. Army Research Office under MURI grant (W911NF-11-1-0362) and the National Science Foundation (2DAREEFRI-1433311). Research at Indian Institute of Science was supported by DST Nanomission. JFL acknowledges support from Center for High Pressure Science and Technology Advanced Research (HPSTAR). The authors acknowledge Super Computing Education and Research Center (SERC) and Materials Research Center (MRC), at Indian Institute of Science Bangalore for providing required computational facilities. RA acknowledges the financial support from INSPIRE fellowship, AORC. Funding Information: This work is supported in part by the Defense Threat Reduction Agency (DTRA) Young Investigator Program (DA). SF, ZL, and MT acknowledge the financial support from the U.S. Army Research Office under MURI grant (W911NF-11-1-0362) and the National Science Foundation (2DARE-EFRI-1433311). Research at Indian Institute of Science was supported by DST Nanomission. JFL acknowledges support from Center for High Pressure Science and Technology Advanced Research (HPSTAR). The authors acknowledge Super Computing Education and Research Center (SERC) and Materials Research Center (MRC), at Indian Institute of Science Bangalore for providing required computational facilities. RA acknowledges the financial support from INSPIRE fellowship,AORC.We thank Dr Hugo Celio, Dr Anupam Roy, and Hema C P Movva for their contribution to sample preparation and analysis ofMoWS2.Authors also thank prof.Yaguo Wang, Dr Ke Chen, and Richard Roberts for valuable discussions and editing that enriched this study. Publisher Copyright: {\textcopyright} 2017 IOP Publishing Ltd.",
year = "2018",
month = jan,
doi = "10.1088/2053-1583/aa8e71",
language = "English (US)",
volume = "5",
journal = "2D Materials",
issn = "2053-1583",
publisher = "IOP Publishing Ltd.",
number = "1",
}