Bo Peng
Bo Peng
Member of Magdelene College
Office: 537 Mott Bld
Email: bp432@cam.ac.uk
Google Scholar
TCM Group, Cavendish Laboratory
19 JJ Thomson Avenue,
Cambridge, CB3 0HE UK.
Research
Quantum computers are limited in various regards, the most notable being the extremely low temperatures at which these quantum phenomena occur, thus hampering technologically relevant applications. Using the recently developed computational tools that enable the calculation of finite temperature properties, the specific objectives of my research are to: (1) find the most promising materials at experimentally feasible temperatures that could be used in hightemperature quantum computing; and (2) identify the best candidates to guide our experimental collaborators in fabricating quantum computers. To accomplish this, I will perform stateoftheart first principles density functional theory and manybody perturbation theory calculations on highperformance supercomputers to characterize the materials of interest.
In Plain English
As Paul Adrien Maurice Dirac said in Quantum Mechanics of Manyelectron Systems in 1929, "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation." I aspire to apply the fundamental laws of quantum physics to study nature at large, from nanoscience to quantum biology. The starting point is electrons and atomic vibrations in solids. Understanding how these quasiparticles interact with each other can help us address a variety of problems such as realizable topological quantum computers at high temperatures.
Featured Publications

Stability and strength of monolayer polymeric C_{60}
Nano Letters 23 (2), 652 (2023) 
Monolayer fullerene networks as photocatalysts for overall water splitting
Journal of the American Chemical Society 144 (43), 19921 (2022) 
Tunable photostriction of halide perovskites through energy dependent photoexcitation
Physical Review Materials 6, L082401 (2022) Editors' Suggestion 
Multigap topology and nonAbelian braiding of phonons from first principles
Physical Review B 105, 085115 (2022) 
Phonons as a platform for nonAbelian braiding and its manifestation in layered silicates
Nature Communications 13, 423 (2022) ESI Top 0.1% Hot Paper 
Degenerate topological line surface phonons in quasi1D double helix crystal SnIP
npj Computational Materials 7, 195 (2021) 
Phononassisted electronic states modulation of fewlayer PdSe_{2} at terahertz frequencies
npj 2D Materials and Applications 5, 87 (2021) 
Topological phonons in oxide perovskites controlled by light
Science Advances 6 (46), eabd1618 (2020) 
Highly efficient blueemitting CsPbBr_{3} perovskite nanocrystals through neodymium doping
Advanced Science 7, 2001698 (2020) [Inside Front Cover] 
Subpicosecond photoinduced displacive phase transition in twodimensional MoTe_{2}
npj 2D Materials and Applications 4, 14 (2020) 
Topological semimetallic phase in PbO_{2} promoted by temperature
Physical Review B 100 (16), 161101(R) (2019) 
Inplane anisotropic thermal conductivity of fewlayered transition metal dichalcogenide TdWTe_{2}
Advanced Materials 31 (7), 1804979 (2019) 
High thermoelectric efficiency in monolayer PbI_{2} from 300 K to 900 K
Inorganic Chemistry Frontiers 6 (4), 920928 (2019) 
Predicting Dirac semimetals based on sodium ternary compounds
npj Computational Materials 4 (1), 68 (2018) 
Roomtemperature bound exciton with long lifetime in monolayer GaN
ACS Photonics 5 (10), 40814088 (2018) 
Tuning thermal transport in C_{3}N monolayers by adding and removing carbon atoms
Physical Review Applied 10 (3), 034046 (2018) 
1D SbSeI, SbSI, and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications
Advanced Theory and Simulations 1 (1), 1700005 (2018) [Cover] 
Chemical intuition for high thermoelectric performance in monolayer black phosphorus, aarsenene and aWantimonene
Journal of Materials Chemistry A 6 (5), 20182033 (2018) [Back Cover] 
Stability and strength of atomically thin borophene from first principles calculations
Materials Research Letters 5 (6), 399407 (2017) 
The conflicting role of buckled structure in phonon transport of 2D groupIV and groupV materials
Nanoscale 9 (22), 73977407 (2017) ESI Top 1% Highly Cited Paper [Back Cover] 
High thermoelectric performance of Weyl semimetal TaAs
Nano Energy 30, 225234 (2016) 
Beyond perturbation: Role of vacancyinduced localized phonon states in thermal transport of monolayer MoS_{2}
The Journal of Physical Chemistry C 120 (51), 2932429331 (2016) 
Phonon transport properties of twodimensional groupIV materials from abinitio calculations
Physical Review B 94 (24), 245420 (2016) 
Firstprinciples prediction of ultralow lattice thermal conductivity of dumbbell silicene: A comparison with lowbuckled silicene
ACS Applied Materials & Interfaces 8 (32), 2097720985 (2016) 
The electronic, optical, and thermodynamic properties of borophene from firstprinciples calculations
Journal of Materials Chemistry C 4 (16), 35923598 (2016) ESI Top 1% Highly Cited Paper 
Towards intrinsic phonon transport in single layer MoS_{2}
Annalen der Physik 528 (6), 504511 (2016) [Back Cover] 
Low lattice thermal conductivity of stanene
Scientific Reports 6, 20225 (2016) ESI Top 1% Highly Cited Paper 
Thermal conductivity of monolayer MoS_{2}, MoSe_{2}, and WS_{2}: Interplay of mass effect, interatomic bonding and anharmonicity
RSC Advances 6 (7), 57675773 (2016) ESI Top 1% Highly Cited Paper