Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study
- PDF / 1,804,824 Bytes
- 8 Pages / 595.276 x 790.866 pts Page_size
- 31 Downloads / 182 Views
ORIGINAL RESEARCH
Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study Amarjyoti Das 1 & R. K. Yadav 1 Received: 25 June 2020 / Accepted: 2 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Within density functional theory, structural, electronic and vibrational properties of pure and Cd, Si, Zn and Ge-doped InN nanosheet have been investigated using B3LYP/LanL2DZ method. The structural stability is described by using calculated energy and vibrational study. The HOMO–LUMO gap, ionisation potential (IP), electron affinity (EA) and hardness of the optimized nanosheet are discussed. The present study implying that the variation in the energy gap due to the impurity substitution could be attributed to sensitivity of InN nanosheet towards a specific dopant signifies that we can tune the electronic properties by applying particular impurity. The study of vibrational frequency ensures that the structures are located at minimum position on potential energy surface (PES). The IR and Raman activity spectrum are evaluated. High value of IP and EA infers pleasant condition for chemical sensors. Keywords Pristine indium nitride . Nanosheet . Electronic properties . IR spectrum . Raman spectrum
Introduction Recently, group-III nitride semiconductors have taken an area of interest which exhibits electrical, optical and mechanical properties. These can be considered as promising material for light-emitting diodes, laser diodes, power electronics and sensors. However, transistors based on nitride like high electron mobility transistors (HEMTs) are potential functional material for high-power and high-frequency operation. Among group-III nitrides, InN is a promising candidate as an electronic material due to its superior electron transport characteristics, high mobility and comparatively low doping density [1, 2]. InN is recognized as a strong material in chemical and bio sensor application because of its high intrinsic surface charge accumulation property and exhibits large kinetic stability [2]. Among group-III nitride InN, GaN polycrystalline thin films have the ability to be employed for enormous numbers of application [3–8]. Sahin et al. theoretically investigated twodimensional honeycomb structure of group IV and group III– V binary compound [9]. Pristine and Cu-doped hexagonal InN
* R. K. Yadav [email protected] 1
North Eastern Regional Institute of Science and Technology, Nirjuli, Arunachal Pradesh 791109, India
monolayer has been studied and the adsorption of SF6 on this monolayer has been explored [10]. Chen et al. explored the adsorption of NO2 on transition metal-decorated InN monolayer [11]. Under DFT using LDA method, defect and impurities in InN along with electronic and atomic structure have been investigated [12]. Optical properties of InN nanosheet have been calculated [13]. Experimentally, single crystal of InN, GaN and their alloys has been synthesized by adopting molecular beam epitoxy, sputtering a
Data Loading...
